1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methyl-N-propylpiperidine-3-carboxamide

• ChemBase编号: 489051
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C1(C(=O)N(CCC)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H37N3O/c1-3-12-25(2)24(28)21-9-6-13-27(18-21)22-10-14-26(15-11-22)23-16-19-7-4-5-8-20(19)17-23/h4-5,7-8,21-23H,3,6,9-18H2,1-2H3
• InChIKey: YKAMYWXCEPFAOI-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-methyl-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methyl-N-propylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-propyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.547849
• LogD (pH = 7.4): -0.12146486
• Log P: 3.0785234
• 摩尔折射率: 116.9027 cm^3
• 极化性: 45.417667 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.26
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5