N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 379794
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(ccs2)C)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-15-9-12-26-18(15)14-22(2)20(25)16-6-7-19(24)23(13-16)11-8-17-5-3-4-10-21-17/h3-5,9-10,12,16H,6-8,11,13-14H2,1-2H3
• InChIKey: DXKKHIIJLQWJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0397851
• LogD (pH = 7.4): 2.0831738
• Log P: 2.083758
• 摩尔折射率: 102.6337 cm^3
• 极化性: 39.543488 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6