N-(1-cycloheptylpiperidin-3-yl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 389043
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: C(=O)(C1=CCCC1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H30N2O/c21-18(15-8-5-6-9-15)19-16-10-7-13-20(14-16)17-11-3-1-2-4-12-17/h8,16-17H,1-7,9-14H2,(H,19,21)
• InChIKey: JXUNZCYISBOGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)cyclopent-1-ene-1-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.060232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.05344068
• LogD (pH = 7.4): 1.331811
• Log P: 3.4407573
• 摩尔折射率: 87.6852 cm^3
• 极化性: 34.197254 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: 3.81
• LOG S: -3.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3