N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpyridine-3-carboxamide

• ChemBase编号: 566908
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C(=O)(c1c(nccc1)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cccnc1C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H38N4O/c1-21-26(10-6-13-28-21)27(32)31(15-7-14-29(2)3)20-22-11-16-30(17-12-22)25-18-23-8-4-5-9-24(23)19-25/h4-6,8-10,13,22,25H,7,11-12,14-20H2,1-3H3
• InChIKey: FUOKKIITQOHQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8957489
• LogD (pH = 7.4): -1.1542197
• Log P: 2.863737
• 摩尔折射率: 132.8654 cm^3
• 极化性: 50.86627 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.61
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7