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

• ChemBase编号: 721148
• 分子式: C27H44N4O
• 平均质量: 440.66446
• 单一同位素质量: 440.35151205
• SMILES: C(=O)(C1CN(CCC1)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C1CCCN(C1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H44N4O/c1-28(2)13-7-15-31(27(32)25-10-6-14-29(3)21-25)20-22-11-16-30(17-12-22)26-18-23-8-4-5-9-24(23)19-26/h4-5,8-9,22,25-26H,6-7,10-21H2,1-3H3
• InChIKey: HOOILTKWHQAEJZ-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]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylpiperidine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -7.2064443
• LogD (pH = 7.4): -2.9445312
• Log P: 2.738398
• 摩尔折射率: 135.3326 cm^3
• 极化性: 52.476475 Å^3
• 极化表面积: 30.03 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: 3.73
• LOG S: -1.62
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7