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

• ChemBase编号: 749316
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C22H33N5O/c1-16-6-7-19-20(13-16)24-21(23-19)15-26(3)22(28)17-5-4-10-27(14-17)18-8-11-25(2)12-9-18/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3,(H,23,24)
• InChIKey: KZQKMISQMDLYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.754071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6703126
• LogD (pH = 7.4): -1.2934034
• Log P: 1.5471573
• 摩尔折射率: 113.174 cm^3
• 极化性: 45.012177 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• 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