N-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 402700
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1c([nH]c2c1ccc(C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c2)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C24H27FN4O2/c1-16-27-21-8-5-19(14-22(21)28-16)24(31)29-12-10-17(11-13-29)4-9-23(30)26-15-18-2-6-20(25)7-3-18/h2-3,5-8,14,17H,4,9-13,15H2,1H3,(H,26,30)(H,27,28)
• InChIKey: XSACAZUMGFHUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.358544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0944757
• LogD (pH = 7.4): 2.6541052
• Log P: 2.6707504
• 摩尔折射率: 117.3869 cm^3
• 极化性: 45.5377 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.73
• LOG S: -6.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6