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

• ChemBase编号: 418308
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H33N5/c1-25-21(18-27-13-5-6-14-27)23-24-22(25)20-12-8-16-26(17-20)15-7-11-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-18H2,1H3
• InChIKey: MOQGYXXWODEYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0940208
• LogD (pH = 7.4): 0.76609784
• Log P: 2.7616618
• 摩尔折射率: 113.518 cm^3
• 极化性: 43.013676 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.84
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7