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

• ChemBase编号: 793047
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCN(CC1)C)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)c1nc(nn1C1CCN(CC1)C)COc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-23-12-9-17(10-13-23)25-20(16-8-11-24(2)14-16)21-19(22-25)15-26-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: MFWFFWFQTBGXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.634451
• LogD (pH = 7.4): -0.07930587
• Log P: 2.0653477
• 摩尔折射率: 115.5851 cm^3
• 极化性: 40.05663 Å^3
• 极化表面积: 46.42 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: 2.06
• LOG S: -2.54
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5