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

• ChemBase编号: 346506
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c2c([nH]c1CNC(=O)C1CN(CC(=O)N)CCC1)ccc(c2C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-5-6-14-17(12(11)2)22-16(21-14)8-20-18(25)13-4-3-7-23(9-13)10-15(19)24/h5-6,13H,3-4,7-10H2,1-2H3,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: OLNJEPPKDFPAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.240606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8384303
• LogD (pH = 7.4): 0.18315719
• Log P: 0.61770225
• 摩尔折射率: 95.7742 cm^3
• 极化性: 37.955116 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: 1.33
• LOG S: -2.84
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5