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

• ChemBase编号: 369503
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C25H39N3O/c1-19(2)17-26(3)25(29)22-9-6-12-28(18-22)23-10-13-27(14-11-23)24-15-20-7-4-5-8-21(20)16-24/h4-5,7-8,19,22-24H,6,9-18H2,1-3H3
• InChIKey: OOXJGQFOKSOYIK-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-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methyl-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-isobutyl-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): -2.1828763
• LogD (pH = 7.4): 0.24350801
• Log P: 3.4434962
• 摩尔折射率: 121.3743 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4