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

• ChemBase编号: 473978
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H28FN5/c1-24-19(15-25-9-2-3-10-25)22-23-20(24)17-7-5-11-26(14-17)13-16-6-4-8-18(21)12-16/h4,6,8,12,17H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: NFWXWPNIPMOEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1232116
• LogD (pH = 7.4): 1.0394945
• Log P: 2.171134
• 摩尔折射率: 104.3784 cm^3
• 极化性: 39.038765 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: 2.5
• LOG S: -2.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5