1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 534789
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4OS/c1-18-7-3-4-10-21(18)26-15-13-25(14-16-26)19-8-6-12-27(17-19)23(28)20-9-5-11-24-22(20)29-2/h3-5,7,9-11,19H,6,8,12-17H2,1-2H3
• InChIKey: TVRLWCRMXKGPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methylphenyl)-4-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0820825
• LogD (pH = 7.4): 3.6925774
• Log P: 4.0121107
• 摩尔折射率: 122.6654 cm^3
• 极化性: 46.31499 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3