N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 316549
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-16-6-1-4-14(10-16)12-20-8-2-5-15(13-20)11-19-18(22)17-7-3-9-23-17/h1,3-4,6-7,9-10,15,21H,2,5,8,11-13H2,(H,19,22)
• InChIKey: JEHZQUWJAMDUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.457447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2243786
• LogD (pH = 7.4): 1.9922112
• Log P: 2.6915298
• 摩尔折射率: 93.6868 cm^3
• 极化性: 35.713017 Å^3
• 极化表面积: 52.57 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: 2.5
• LOG S: -3.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5