1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 772527
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)Cc1ccccc1F)C)C(=O)C
• InChI: InChI=1S/C21H25FN2O2/c1-13-19(14(2)23-20(13)15(3)25)21(26)24-10-8-16(9-11-24)12-17-6-4-5-7-18(17)22/h4-7,16,23H,8-12H2,1-3H3
• InChIKey: OFEUOBJXZCBICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-(4-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4002132
• LogD (pH = 7.4): 3.4002104
• Log P: 3.4002135
• 摩尔折射率: 101.7628 cm^3
• 极化性: 37.645412 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.471347

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.65
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4