4-[(5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 583631
• 分子式: C17H21ClN4O2S
• 平均质量: 380.89224
• 单一同位素质量: 380.10737461
• SMILES: n1(c(nnc1SCc1c(cc2c(c1)OCO2)Cl)CC1CCNCC1)C
• Canonical SMILES: Clc1cc2OCOc2cc1CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H21ClN4O2S/c1-22-16(6-11-2-4-19-5-3-11)20-21-17(22)25-9-12-7-14-15(8-13(12)18)24-10-23-14/h7-8,11,19H,2-6,9-10H2,1H3
• InChIKey: QROPAZNTXFEKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -2.69
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.02

JChem

• 摩尔折射率: 101.0388 cm^3
• 极化性: 38.667843 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5381986
• LogD (pH = 7.4): -0.08087998
• Log P: 2.6936848