2-[4-(4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 817526
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(nc2c(n1C)cccc2)CNC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H33N5O/c1-29-24-7-3-2-6-23(24)28-25(29)19-27-21-12-16-30(17-13-21)22-10-8-20(9-11-22)18-26(32)31-14-4-5-15-31/h2-3,6-11,21,27H,4-5,12-19H2,1H3
• InChIKey: NZZAMWDLTXGBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethanone
• 别名: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012650326
• LogD (pH = 7.4): 1.7329208
• Log P: 2.716577
• 摩尔折射率: 128.854 cm^3
• 极化性: 50.54364 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6