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

• ChemBase编号: 415815
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1occc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1ccco1)c1ccccc1OC
• InChI: InChI=1S/C29H36N4O4/c1-36-27-9-3-2-8-24(27)26-11-10-25(29(35)30-18-23-7-5-17-37-23)28(31-26)32-15-12-22(13-16-32)33-14-4-6-21(19-33)20-34/h2-3,5,7-11,17,21-22,34H,4,6,12-16,18-20H2,1H3,(H,30,35)
• InChIKey: PSXWJNYHINRRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.991496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33411518
• LogD (pH = 7.4): 1.0048041
• Log P: 3.0395386
• 摩尔折射率: 144.7438 cm^3
• 极化性: 56.115765 Å^3
• 极化表面积: 91.07 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: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.82
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 7