N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 754306
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: C(=O)(c1sccc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccs1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H30N2O3S/c1-26-14-13-24(22(25)21-8-5-15-28-21)16-18-9-11-23(12-10-18)17-19-6-3-4-7-20(19)27-2/h3-8,15,18H,9-14,16-17H2,1-2H3
• InChIKey: ATSUDEWQRRXDGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3976486
• LogD (pH = 7.4): 2.1623995
• Log P: 3.1913528
• 摩尔折射率: 114.2081 cm^3
• 极化性: 43.844765 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7