N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 360977
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cscc1)C)C1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C28H32N2O4S/c1-29(27(31)22-13-16-35-19-22)25(18-20-7-6-8-23(17-20)33-2)21-11-14-30(15-12-21)28(32)24-9-4-5-10-26(24)34-3/h4-10,13,16-17,19,21,25H,11-12,14-15,18H2,1-3H3
• InChIKey: ZLSBBYVVDYBZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2-methoxybenzoyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3777146
• LogD (pH = 7.4): 4.3777146
• Log P: 4.3777146
• 摩尔折射率: 139.2106 cm^3
• 极化性: 52.888966 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6