3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 576416
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnn1)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cn1cnnc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N4O2/c1-18(9-14-4-5-15-16(8-14)24-13-23-15)6-3-7-22(11-18)10-17-20-19-12-21(17)2/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3
• InChIKey: QIKZRYMOTLSCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18028624
• LogD (pH = 7.4): 1.6963423
• Log P: 1.9275093
• 摩尔折射率: 93.47 cm^3
• 极化性: 35.536057 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4