1-cyclopropanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 381501
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N4O2/c1-12-3-2-4-15-17(12)22-16(21-15)11-20-18(24)13-7-9-23(10-8-13)19(25)14-5-6-14/h2-4,13-14H,5-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HMEDTXIMVDVWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.979997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0526476
• LogD (pH = 7.4): 1.2800782
• Log P: 1.2840233
• 摩尔折射率: 94.6506 cm^3
• 极化性: 37.620388 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.68
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4