N-({1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 415513
• 分子式: C19H23ClN2O3S
• 平均质量: 394.91552
• 单一同位素质量: 394.11179129
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CNC(=O)c2cccs2)c(cc1O)Cl
• InChI: InChI=1S/C19H23ClN2O3S/c1-25-17-8-14(15(20)9-16(17)23)12-22-6-2-4-13(11-22)10-21-19(24)18-5-3-7-26-18/h3,5,7-9,13,23H,2,4,6,10-12H2,1H3,(H,21,24)
• InChIKey: ISMYZSJANCBWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.175163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4600896
• LogD (pH = 7.4): 3.0472927
• Log P: 3.2302532
• 摩尔折射率: 104.9548 cm^3
• 极化性: 40.141663 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5