N-methyl-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 688454
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(ncs1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C21H28N4O2S/c1-16-20(28-15-23-16)21(27)25-12-5-6-17(14-25)8-9-19(26)24(2)13-10-18-7-3-4-11-22-18/h3-4,7,11,15,17H,5-6,8-10,12-14H2,1-2H3
• InChIKey: NZWIMUDXHIZPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3997823
• LogD (pH = 7.4): 1.4431853
• Log P: 1.4437699
• 摩尔折射率: 110.2433 cm^3
• 极化性: 42.16563 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.11
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7