N-methyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 529239
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H29N3O2S/c1-17-11-15-28-21(17)22(27)25-13-5-6-18(16-25)8-9-20(26)24(2)14-10-19-7-3-4-12-23-19/h3-4,7,11-12,15,18H,5-6,8-10,13-14,16H2,1-2H3
• InChIKey: XJGIGVPRSLFJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9034967
• LogD (pH = 7.4): 2.9468858
• Log P: 2.9474704
• 摩尔折射率: 112.5904 cm^3
• 极化性: 43.02372 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7