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

• ChemBase编号: 551902
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)(CC1)C
• Canonical SMILES: CN(CCCN(C(=O)C1(C)CC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O/c1-25(11-12-25)24(29)28(14-6-13-26(2)3)19-20-9-15-27(16-10-20)23-17-21-7-4-5-8-22(21)18-23/h4-5,7-8,20,23H,6,9-19H2,1-3H3
• InChIKey: BDCJXTCNNVREIK-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-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylcyclopropane-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2832253
• LogD (pH = 7.4): -0.58569586
• Log P: 3.4316754
• 摩尔折射率: 121.6605 cm^3
• 极化性: 47.26287 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.23
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8