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

• ChemBase编号: 369802
• 分子式: C29H40N4O5
• 平均质量: 524.6517
• 单一同位素质量: 524.2998704
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCC1(N2CCOCC2)CCCC1)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C29H40N4O5/c1-32(19-22-20-37-17-18-38-22)27-24(9-10-25(31-27)23-7-3-4-8-26(23)35-2)28(34)30-21-29(11-5-6-12-29)33-13-15-36-16-14-33/h3-4,7-10,22H,5-6,11-21H2,1-2H3,(H,30,34)
• InChIKey: GYVCNECINXWNJA-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)cyclopentyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)-N-{[1-(4-morpholinyl)cyclopentyl]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): 1.830734
• LogD (pH = 7.4): 3.1534336
• Log P: 3.2807014
• 摩尔折射率: 147.0303 cm^3
• 极化性: 57.756027 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: 4.1
• LOG S: -4.06
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 8