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

• ChemBase编号: 530856
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c(OCO3)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2)CN1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-24-20(14-25-8-2-3-9-25)22-23-21(24)17-6-10-26(11-7-17)13-16-4-5-18-19(12-16)28-15-27-18/h4-5,12,17H,2-3,6-11,13-15H2,1H3
• InChIKey: JQVLJKRGKAPHCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6046383
• LogD (pH = 7.4): 0.5680883
• Log P: 1.495758
• 摩尔折射率: 110.0829 cm^3
• 极化性: 41.85317 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.88
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5