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

• ChemBase编号: 790470
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N(C1CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C25H37N3O/c1-2-28(23-9-10-23)25(29)21-8-5-13-27(18-21)22-11-14-26(15-12-22)24-16-19-6-3-4-7-20(19)17-24/h3-4,6-7,21-24H,2,5,8-18H2,1H3
• InChIKey: YHHMSOARZQCYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethylpiperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethylpiperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-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): -2.558125
• LogD (pH = 7.4): -0.07814921
• Log P: 3.0215657
• 摩尔折射率: 119.5899 cm^3
• 极化性: 46.52733 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: 3.66
• LOG S: -5.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5