N-[(2-fluorophenyl)methyl]-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 435155
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)NCc1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c23-20-8-2-1-6-18(20)14-26-22(29)28-11-4-7-19(16-28)21-25-10-12-27(21)15-17-5-3-9-24-13-17/h1-3,5-6,8-10,12-13,19H,4,7,11,14-16H2,(H,26,29)
• InChIKey: JGXPCEHLSIOWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(2-fluorobenzyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5202377
• LogD (pH = 7.4): 2.305821
• Log P: 2.3350506
• 摩尔折射率: 109.0518 cm^3
• 极化性: 41.359287 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5