2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 326673
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCC1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)NCC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H25ClN4O/c20-15-3-4-16-17(9-15)23-18(22-16)10-19(25)21-11-13-5-7-24(8-6-13)12-14-1-2-14/h3-4,9,13-14H,1-2,5-8,10-12H2,(H,21,25)(H,22,23)
• InChIKey: XEMRIHIYGIAFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.532413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9835304
• LogD (pH = 7.4): 0.18634808
• Log P: 2.2869196
• 摩尔折射率: 99.4881 cm^3
• 极化性: 39.88391 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.6
• LOG S: -4.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6