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

• ChemBase编号: 334565
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-24-20(16-25-10-3-4-11-25)22-23-21(24)18-8-6-12-26(15-18)14-17-7-5-9-19(13-17)27-2/h5,7,9,13,18H,3-4,6,8,10-12,14-16H2,1-2H3
• InChIKey: AADRQBDHOCSJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6710494
• LogD (pH = 7.4): 0.4414284
• Log P: 1.8707608
• 摩尔折射率: 110.6252 cm^3
• 极化性: 41.906254 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.91
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6