N-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 495772
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O2S/c1-20-11-12-24(18-21(20)2)27(31)30-15-13-23(14-16-30)25(19-22-8-5-4-6-9-22)29(3)28(32)26-10-7-17-33-26/h4-12,17-18,23,25H,13-16,19H2,1-3H3
• InChIKey: FMMNVZOJMMQHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8523393
• LogD (pH = 7.4): 5.8523393
• Log P: 5.8523393
• 摩尔折射率: 136.1507 cm^3
• 极化性: 51.380535 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6