N-cyclopentyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 402362
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(NC1CCCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C25H39N3O/c29-25(26-23-10-4-5-11-23)22-12-19-28(20-13-22)24-14-17-27(18-15-24)16-6-9-21-7-2-1-3-8-21/h1-3,7-8,22-24H,4-6,9-20H2,(H,26,29)
• InChIKey: DFYVQPCISSUGOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9714556
• LogD (pH = 7.4): 0.5461268
• Log P: 3.5192246
• 摩尔折射率: 120.9218 cm^3
• 极化性: 47.34526 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7