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

• ChemBase编号: 550925
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C24H37N3O/c1-18(2)25(3)24(28)21-9-6-12-27(17-21)22-10-13-26(14-11-22)23-15-19-7-4-5-8-20(19)16-23/h4-5,7-8,18,21-23H,6,9-17H2,1-3H3
• InChIKey: VMNOTYFZCHOOCG-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-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-isopropyl-N-methylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-isopropyl-N-methyl-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): -2.6303165
• LogD (pH = 7.4): -0.17453562
• Log P: 2.9725761
• 摩尔折射率: 116.7975 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3