N,N-dimethyl-3-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)propanamide

• ChemBase编号: 491937
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(c2ncc(cc2)CSC)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C17H27N3OS/c1-19(2)17(21)9-7-14-5-4-10-20(12-14)16-8-6-15(11-18-16)13-22-3/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3
• InChIKey: GKAKJVZGCRJCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)propanamide
• IUPAC传统名: N,N-dimethyl-3-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)propanamide
• 别名: N,N-dimethyl-3-(1-{5-[(methylthio)methyl]-2-pyridinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.7305074
• Log P: 2.7537477
• 摩尔折射率: 95.2353 cm^3
• 极化性: 36.20465 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0709922

Provided by Chembridge

• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0