2-{[3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 460651
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: N(Cc1cnccc1)(C(CO)CC)CCCSC
• Canonical SMILES: CSCCCN(C(CO)CC)Cc1cccnc1
• InChI: InChI=1S/C14H24N2OS/c1-3-14(12-17)16(8-5-9-18-2)11-13-6-4-7-15-10-13/h4,6-7,10,14,17H,3,5,8-9,11-12H2,1-2H3
• InChIKey: DOPYOVVEKCVIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[3-(methylthio)propyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.112574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.225942
• LogD (pH = 7.4): 0.38711244
• Log P: 1.9542019
• 摩尔折射率: 79.5162 cm^3
• 极化性: 31.21303 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -0.58
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 9