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

• ChemBase编号: 512790
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H23N5O2/c1-11-3-2-4-13-16(11)21-15(20-13)9-19-17(24)12-5-7-22(8-6-12)10-14(18)23/h2-4,12H,5-10H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: UXWVITVNNJWYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.980183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.118908
• LogD (pH = 7.4): -0.32705617
• Log P: -0.0516266
• 摩尔折射率: 90.887 cm^3
• 极化性: 36.19298 Å^3
• 极化表面积: 104.11 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: 0.08
• LOG S: -2.98
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5