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

• ChemBase编号: 627444
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C1(C(=O)N(CCCC)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O/c1-3-4-13-26(2)25(29)22-10-7-14-28(19-22)23-11-15-27(16-12-23)24-17-20-8-5-6-9-21(20)18-24/h5-6,8-9,22-24H,3-4,7,10-19H2,1-2H3
• InChIKey: HBLRWHLMJMAOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1'-(2,3-dihydro-1H-inden-2-yl)-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): -2.1032803
• LogD (pH = 7.4): 0.32310382
• Log P: 3.523092
• 摩尔折射率: 121.5037 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.38
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4