N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 545640
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C23H27FN4O/c1-27(23(29)19-6-9-21-22(13-19)26-16-25-21)14-18-3-2-11-28(15-18)12-10-17-4-7-20(24)8-5-17/h4-9,13,16,18H,2-3,10-12,14-15H2,1H3,(H,25,26)
• InChIKey: SGIKHGXODGQXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.751474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04370123
• LogD (pH = 7.4): 1.6479772
• Log P: 3.2422962
• 摩尔折射率: 113.5946 cm^3
• 极化性: 44.017403 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6