1-(carbamoylmethyl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 481652
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CCN(CC(=O)N)CC1)cc2)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-21-15-9-13(3-4-16(15)22(12)2)10-20-18(25)14-5-7-23(8-6-14)11-17(19)24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: BJTPALYMPAWWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.786402
• LogD (pH = 7.4): -0.5849115
• Log P: -0.29147366
• 摩尔折射率: 95.8562 cm^3
• 极化性: 37.94933 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5