2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 415870
• 分子式: C31H44N4O4
• 平均质量: 536.70546
• 单一同位素质量: 536.33625591
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCC1(N2CCCCC2)CCCCC1)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C31H44N4O4/c1-34(21-24-22-38-19-20-39-24)29-26(13-14-27(33-29)25-11-5-6-12-28(25)37-2)30(36)32-23-31(15-7-3-8-16-31)35-17-9-4-10-18-35/h5-6,11-14,24H,3-4,7-10,15-23H2,1-2H3,(H,32,36)
• InChIKey: WQCALVVKNYNFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.223133
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4514906
• LogD (pH = 7.4): 2.8633084
• Log P: 4.7941365
• 摩尔折射率: 154.6988 cm^3
• 极化性: 60.748516 Å^3
• 极化表面积: 76.16 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: 6
• 质子供体: 1
• Log P: 5.88
• LOG S: -5.82
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8