N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 626376
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C28H38N4O3/c1-30-15-5-4-11-25(30)28(34)32-16-12-22(13-17-32)26(19-21-8-6-10-24(18-21)35-3)31(2)27(33)23-9-7-14-29-20-23/h6-10,14,18,20,22,25-26H,4-5,11-13,15-17,19H2,1-3H3
• InChIKey: AVLUVIZPMKKKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1970856
• LogD (pH = 7.4): 1.9620786
• Log P: 2.636918
• 摩尔折射率: 138.1305 cm^3
• 极化性: 53.27518 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6