N-[4-(4-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 345217
• 分子式: C29H33N5O
• 平均质量: 467.60522
• 单一同位素质量: 467.2685107
• SMILES: n1c([nH]c2c1cccc2)CCNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H33N5O/c1-20-7-12-25(21(2)19-20)29(35)31-23-8-10-24(11-9-23)34-17-14-22(15-18-34)30-16-13-28-32-26-5-3-4-6-27(26)33-28/h3-12,19,22,30H,13-18H2,1-2H3,(H,31,35)(H,32,33)
• InChIKey: ACZRTONCVQKKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-[4-(4-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.438102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6159501
• LogD (pH = 7.4): 2.82897
• Log P: 5.1646857
• 摩尔折射率: 143.8084 cm^3
• 极化性: 55.17951 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.12
• LOG S: -7.14
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7