N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 766583
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(CC1)(C(=O)NCC1CCN(Cc2nc[nH]c2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O/c25-19(20(8-9-20)17-4-2-1-3-5-17)22-12-16-6-10-24(11-7-16)14-18-13-21-15-23-18/h1-5,13,15-16H,6-12,14H2,(H,21,23)(H,22,25)
• InChIKey: LNZMBQFRSBQMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.907819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1424191
• LogD (pH = 7.4): 1.39441
• Log P: 1.8378841
• 摩尔折射率: 98.6721 cm^3
• 极化性: 38.26848 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6