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

• ChemBase编号: 556746
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2c(C)cccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1C)CN1CCCC1
• InChI: InChI=1S/C22H33N5/c1-3-27-21(17-25-12-6-7-13-25)23-24-22(27)19-10-14-26(15-11-19)16-20-9-5-4-8-18(20)2/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
• InChIKey: XORJLKLUAMXRQX-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-[(2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0546954
• LogD (pH = 7.4): 0.937119
• Log P: 2.742754
• 摩尔折射率: 114.1058 cm^3
• 极化性: 43.01014 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.72
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6