N-methyl-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 347918
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H30N4O2S/c1-26(16-12-19-8-3-4-13-24-19)21(28)11-10-18-7-6-15-27(17-18)23(29)20-9-5-14-25-22(20)30-2/h3-5,8-9,13-14,18H,6-7,10-12,15-17H2,1-2H3
• InChIKey: CPZOKFNFMMUKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4819202
• LogD (pH = 7.4): 2.5255818
• Log P: 2.5261698
• 摩尔折射率: 121.5748 cm^3
• 极化性: 46.601383 Å^3
• 极化表面积: 66.4 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: 1.47
• LOG S: -4.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7