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

• ChemBase编号: 566692
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CSC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H29N3O2S/c1-21(13-10-17-7-3-4-11-20-17)18(23)9-8-16-6-5-12-22(14-16)19(24)15-25-2/h3-4,7,11,16H,5-6,8-10,12-15H2,1-2H3
• InChIKey: GQTBCBMCWWGTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(methylthio)acetyl]-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): 1.2365942
• LogD (pH = 7.4): 1.2799833
• Log P: 1.2805678
• 摩尔折射率: 102.469 cm^3
• 极化性: 39.962433 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -3.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7