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

• ChemBase编号: 359698
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)C1CCN(CC(=O)N)CC1)C(C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)18(19-22-15-5-4-13(3)10-16(15)23-19)24-20(27)14-6-8-25(9-7-14)11-17(21)26/h4-5,10,12,14,18H,6-9,11H2,1-3H3,(H2,21,26)(H,22,23)(H,24,27)
• InChIKey: CIUDYVPIKJEWRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650131
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6707375
• LogD (pH = 7.4): 1.1290084
• Log P: 1.4046328
• 摩尔折射率: 104.3765 cm^3
• 极化性: 41.716763 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6