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

• ChemBase编号: 419327
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-18-7-6-8-19(15-18)16-27-13-9-20(10-14-27)22-24-23-21(25(22)2)17-26-11-4-3-5-12-26/h6-8,15,20H,3-5,9-14,16-17H2,1-2H3
• InChIKey: PKWHMBJGBNXQGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7502089
• LogD (pH = 7.4): 1.2139881
• Log P: 2.8305147
• 摩尔折射率: 113.9582 cm^3
• 极化性: 43.010105 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.76
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5