dimethyl({[4-methyl-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 770960
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2ccc(SC)cc2)CCC1)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H29N5S/c1-22(2)14-18-20-21-19(23(18)3)16-6-5-11-24(13-16)12-15-7-9-17(25-4)10-8-15/h7-10,16H,5-6,11-14H2,1-4H3
• InChIKey: RBQZSSJTGZMMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[4-(methylthio)benzyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7001859
• LogD (pH = 7.4): 1.0608639
• Log P: 2.2508516
• 摩尔折射率: 109.3799 cm^3
• 极化性: 41.325146 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6