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

• ChemBase编号: 444239
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2c(OCC)cccc2)CC1)CN1CCCC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H33N5O/c1-3-28-20-9-5-4-8-19(20)16-27-14-10-18(11-15-27)22-24-23-21(25(22)2)17-26-12-6-7-13-26/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3
• InChIKey: BNSDCFRGBMUVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0716612
• 摩尔折射率: 115.5278 cm^3
• 极化性: 43.749664 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1601024
• LogD (pH = 7.4): 1.0160094

Provided by Chembridge

• Log P: 2.8
• LOG S: -3.38
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0