N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 851171
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H33N5O/c1-16-6-4-8-19-21(16)24-20(23-19)15-26(3)22(28)17-7-5-11-27(14-17)18-9-12-25(2)13-10-18/h4,6,8,17-18H,5,7,9-15H2,1-3H3,(H,23,24)
• InChIKey: FJMGNPBNYJHIGU-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-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.3003131
• Log P: 1.5596789
• 摩尔折射率: 113.174 cm^3
• 极化性: 45.013382 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.865205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7345147

Provided by Chembridge

• Log P: 2.34
• LOG S: -4.0
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1