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

• ChemBase编号: 391905
• 分子式: C31H44N4O5
• 平均质量: 552.70486
• 单一同位素质量: 552.33117053
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCC1(N2CCOCC2)CCCCCC1)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C31H44N4O5/c1-34(21-24-22-39-19-20-40-24)29-26(11-12-27(33-29)25-9-5-6-10-28(25)37-2)30(36)32-23-31(13-7-3-4-8-14-31)35-15-17-38-18-16-35/h5-6,9-12,24H,3-4,7-8,13-23H2,1-2H3,(H,32,36)
• InChIKey: BDBDJZOFVRAFOZ-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-(morpholin-4-yl)cycloheptyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(4-morpholinyl)cycloheptyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.223126
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.296792
• LogD (pH = 7.4): 3.8829603
• Log P: 4.1698384
• 摩尔折射率: 156.2323 cm^3
• 极化性: 61.43829 Å^3
• 极化表面积: 85.39 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: 1
• Log P: 5.22
• LOG S: -5.0
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 8