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

• ChemBase编号: 720846
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C22H33N5O/c1-3-27-21(17-25-12-4-5-13-25)23-24-22(27)19-10-14-26(15-11-19)16-18-6-8-20(28-2)9-7-18/h6-9,19H,3-5,10-17H2,1-2H3
• InChIKey: DTDGQEDWHFMPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3346145
• LogD (pH = 7.4): 0.83891636
• Log P: 2.0716612
• 摩尔折射率: 115.5278 cm^3
• 极化性: 43.74939 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• 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