3-methyl-1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)butan-1-ol

• ChemBase编号: 607074
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(c2ncc(cc2)CSC)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H28N2OS/c1-13(2)10-16(20)15-6-8-19(9-7-15)17-5-4-14(11-18-17)12-21-3/h4-5,11,13,15-16,20H,6-10,12H2,1-3H3
• InChIKey: PDNWEISXOCHHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)butan-1-ol
• 别名: 3-methyl-1-(1-{5-[(methylthio)methyl]-2-pyridinyl}-4-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0938928
• LogD (pH = 7.4): 3.755073
• Log P: 3.778449
• 摩尔折射率: 92.7734 cm^3
• 极化性: 35.620678 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6