1-[(5-chlorothiophen-2-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 318625
• 分子式: C24H25ClN2O2S
• 平均质量: 440.9855
• 单一同位素质量: 440.13252673
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C24H25ClN2O2S/c1-29-19-6-4-5-18(15-19)21-7-2-3-8-22(21)26-24(28)17-11-13-27(14-12-17)16-20-9-10-23(25)30-20/h2-10,15,17H,11-14,16H2,1H3,(H,26,28)
• InChIKey: NNIHUDQJJGLQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-chloro-2-thienyl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3665683
• LogD (pH = 7.4): 5.08504
• Log P: 5.594531
• 摩尔折射率: 123.7139 cm^3
• 极化性: 48.841976 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5