2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 781456
• 分子式: C30H43N5O4
• 平均质量: 537.69352
• 单一同位素质量: 537.33150488
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCN1CCOCC1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCCN1CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C30H43N5O4/c1-38-28-7-3-2-6-25(28)27-9-8-26(30(37)31-12-16-33-17-19-39-20-18-33)29(32-27)34-14-10-24(11-15-34)35-13-4-5-23(21-35)22-36/h2-3,6-9,23-24,36H,4-5,10-22H2,1H3,(H,31,37)
• InChIKey: IWDXWJUXCMVESW-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-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.202642
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.873652
• LogD (pH = 7.4): 0.0060712225
• Log P: 2.0549629
• 摩尔折射率: 154.8339 cm^3
• 极化性: 60.35917 Å^3
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 8