dimethyl[1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)ethyl]amine

• ChemBase编号: 694975
• 分子式: C16H27N3S
• 平均质量: 293.47068
• 单一同位素质量: 293.19256888
• SMILES: N1(c2ncc(cc2)CSC)CCC(C(N(C)C)C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C16H27N3S/c1-13(18(2)3)15-7-9-19(10-8-15)16-6-5-14(11-17-16)12-20-4/h5-6,11,13,15H,7-10,12H2,1-4H3
• InChIKey: HFVMDLLGICYBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)ethyl]amine
• 别名: N,N-dimethyl-1-(1-{5-[(methylthio)methyl]-2-pyridinyl}-4-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93025184
• LogD (pH = 7.4): 0.42774713
• Log P: 3.2330856
• 摩尔折射率: 90.8266 cm^3
• 极化性: 34.70032 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.25
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5