N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 336256
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)c(C)ccc2)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C23H33N5O3/c1-17-5-3-6-19-22(17)25-20(24-19)16-26(2)23(30)18-7-8-21(29)28(15-18)10-4-9-27-11-13-31-14-12-27/h3,5-6,18H,4,7-16H2,1-2H3,(H,24,25)
• InChIKey: IVXHBSZRMVRUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.196046
• LogD (pH = 7.4): 0.4387072
• Log P: 0.56511986
• 摩尔折射率: 119.3074 cm^3
• 极化性: 47.206657 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.85
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7