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

• ChemBase编号: 495676
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C23H30N2O3S/c1-17(26)21-8-9-22(29-21)23(27)24(2)16-19-11-14-25(15-12-19)13-10-18-4-6-20(28-3)7-5-18/h4-9,19H,10-16H2,1-3H3
• InChIKey: DMDFALMESIBMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6878195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.016813017
• LogD (pH = 7.4): 1.5432827
• Log P: 3.2170765
• 摩尔折射率: 118.1065 cm^3
• 极化性: 44.98941 Å^3
• 极化表面积: 49.85 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: 2.73
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7