N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 452536
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)sc(cc1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C22H30N2O2S/c1-17-8-9-21(27-17)22(25)23(2)16-18-10-13-24(14-11-18)15-12-19-6-4-5-7-20(19)26-3/h4-9,18H,10-16H2,1-3H3
• InChIKey: ZAJQOHMYHNXJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethylthiophene-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,5-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0610627
• LogD (pH = 7.4): 2.722123
• Log P: 4.17285
• 摩尔折射率: 112.9759 cm^3
• 极化性: 42.994835 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6