2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 381038
• 分子式: C35H45N5O3
• 平均质量: 583.7635
• 单一同位素质量: 583.35224033
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1cc2c(N(CCC2)C)cc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1ccc2c(c1)CCCN2C)c1ccccc1OC
• InChI: InChI=1S/C35H45N5O3/c1-38-17-6-8-27-21-25(11-14-32(27)38)22-36-35(42)30-12-13-31(29-9-3-4-10-33(29)43-2)37-34(30)39-19-15-28(16-20-39)40-18-5-7-26(23-40)24-41/h3-4,9-14,21,26,28,41H,5-8,15-20,22-24H2,1-2H3,(H,36,42)
• InChIKey: DZWUQHHFZGWCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.249182
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1027309
• LogD (pH = 7.4): 2.5356681
• Log P: 4.571793
• 摩尔折射率: 174.6921 cm^3
• 极化性: 66.966675 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.27
• LOG S: -8.01
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 7