1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 488466
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C1(C(=O)N(CCN(C)C)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C25H40N4O/c1-26(2)15-16-27(3)25(30)22-9-6-12-29(19-22)23-10-13-28(14-11-23)24-17-20-7-4-5-8-21(20)18-24/h4-5,7-8,22-24H,6,9-19H2,1-3H3
• InChIKey: NFIAYYKAHQMBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-[2-(dimethylamino)ethyl]-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.2636003
• LogD (pH = 7.4): -2.0819752
• Log P: 2.2178376
• 摩尔折射率: 125.6492 cm^3
• 极化性: 48.786163 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.69
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6