2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 394951
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CN(Cc2ncccc2)C)CCC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H27N5O/c1-16-7-5-10-19-21(16)25-22(24-19)17-8-6-12-27(13-17)20(28)15-26(2)14-18-9-3-4-11-23-18/h3-5,7,9-11,17H,6,8,12-15H2,1-2H3,(H,24,25)
• InChIKey: RWBCLCYKEIOGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3549826
• LogD (pH = 7.4): 2.2247076
• Log P: 2.2451887
• 摩尔折射率: 109.6564 cm^3
• 极化性: 43.700695 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5