N-(1-cycloheptylpiperidin-3-yl)cyclopentanecarboxamide

• ChemBase编号: 463742
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N1(CC(NC(=O)C2CCCC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCCC1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H32N2O/c21-18(15-8-5-6-9-15)19-16-10-7-13-20(14-16)17-11-3-1-2-4-12-17/h15-17H,1-14H2,(H,19,21)
• InChIKey: OMIRVPCGKWZQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)cyclopentanecarboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.096722
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21907976
• LogD (pH = 7.4): 1.5439287
• Log P: 3.5903695
• 摩尔折射率: 86.8093 cm^3
• 极化性: 34.43578 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3