N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 338823
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H33N5O/c1-15-11-19-20(12-16(15)2)25-21(24-19)13-23-22(28)17-5-4-8-27(14-17)18-6-9-26(3)10-7-18/h11-12,17-18H,4-10,13-14H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: YCFGAXXCJIMLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.959836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4538703
• LogD (pH = 7.4): -0.9934537
• Log P: 1.8609507
• 摩尔折射率: 113.3185 cm^3
• 极化性: 44.931297 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.06
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4