N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 395438
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)sc(cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O2S/c1-4-25(23(26)22-11-10-18(2)28-22)17-20-8-6-13-24(16-20)14-12-19-7-5-9-21(15-19)27-3/h5,7,9-11,15,20H,4,6,8,12-14,16-17H2,1-3H3
• InChIKey: UTWGJIZTKRZUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.460025
• LogD (pH = 7.4): 3.1214523
• Log P: 4.571215
• 摩尔折射率: 117.6257 cm^3
• 极化性: 44.835842 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6