1-(1-cycloheptylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 650565
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)C2CCCCCC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCCCCC1)NC1CC1
• InChI: InChI=1S/C21H37N3O/c25-21(22-18-9-10-18)17-6-5-13-24(16-17)20-11-14-23(15-12-20)19-7-3-1-2-4-8-19/h17-20H,1-16H2,(H,22,25)
• InChIKey: VCBQUWVOBWXPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cycloheptylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-cycloheptyl-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3344018
• LogD (pH = 7.4): -1.11549
• Log P: 2.572131
• 摩尔折射率: 103.2124 cm^3
• 极化性: 40.75979 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: 2.63
• LOG S: -2.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4