N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 714511
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(C(=O)NCC2CN(C3CCCC3)CCC2)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-18(19(7-8-19)14-22-11-9-20-15-22)21-12-16-4-3-10-23(13-16)17-5-1-2-6-17/h9,11,15-17H,1-8,10,12-14H2,(H,21,24)
• InChIKey: REMQKCKJJJOQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.785912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2558825
• LogD (pH = 7.4): -0.82604164
• Log P: 1.7291214
• 摩尔折射率: 95.2692 cm^3
• 极化性: 37.154808 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6