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

• ChemBase编号: 457550
• 分子式: C19H32N4S
• 平均质量: 348.54918
• 单一同位素质量: 348.23476804
• SMILES: N1(c2ncc(cc2)CSC)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H32N4S/c1-16(22-12-10-21(2)11-13-22)18-6-8-23(9-7-18)19-5-4-17(14-20-19)15-24-3/h4-5,14,16,18H,6-13,15H2,1-3H3
• InChIKey: LBFZQJJKQLVKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8917702
• LogD (pH = 7.4): 0.9548613
• Log P: 3.0802052
• 摩尔折射率: 106.8767 cm^3
• 极化性: 41.023335 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.07
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5