4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 402881
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)Nc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3/c1-27-19-7-3-6-18(13-19)23-20(26)24-10-8-21(15-25,9-11-24)14-16-4-2-5-17(22)12-16/h2-7,12-13,25H,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: XGYINGDIKGBQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(3-fluorobenzyl)-4-(hydroxymethyl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.002779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0448272
• LogD (pH = 7.4): 3.0448263
• Log P: 3.0448272
• 摩尔折射率: 103.7071 cm^3
• 极化性: 38.989902 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.56
• LOG S: -4.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4