1-amino-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 542153
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CNC(=O)C2(CC2)N)CC1
• Canonical SMILES: O=C(C1(N)CC1)NCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N5O/c19-18(7-8-18)17(24)20-11-13-5-9-23(10-6-13)12-16-21-14-3-1-2-4-15(14)22-16/h1-4,13H,5-12,19H2,(H,20,24)(H,21,22)
• InChIKey: JZTQZPQOGPCUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-{[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.480687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9045649
• LogD (pH = 7.4): -0.6745279
• Log P: 0.5342742
• 摩尔折射率: 93.0925 cm^3
• 极化性: 37.71367 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.16
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5