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

• ChemBase编号: 536197
• 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)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC1CCCC1
• InChI: InChI=1S/C25H37N3O/c29-25(26-22-9-3-4-10-22)21-8-5-13-28(18-21)23-11-14-27(15-12-23)24-16-19-6-1-2-7-20(19)17-24/h1-2,6-7,21-24H,3-5,8-18H2,(H,26,29)
• InChIKey: WEVVMQJXNUVDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopentyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.819412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2575462
• LogD (pH = 7.4): 0.21449931
• Log P: 3.330219
• 摩尔折射率: 119.1466 cm^3
• 极化性: 46.52733 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4