1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 617362
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: n1(c(nnc1)SCC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CSc1nncn1C
• InChI: InChI=1S/C19H24N4O3S/c1-19(9-14-4-5-15-16(8-14)26-13-25-15)6-3-7-23(11-19)17(24)10-27-18-21-20-12-22(18)2/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3
• InChIKey: RYCFOJQZICVVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 18.735445
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0323482
• LogD (pH = 7.4): 2.0324707
• Log P: 2.0324721
• 摩尔折射率: 105.6803 cm^3
• 极化性: 40.239388 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.12
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5