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

• ChemBase编号: 772823
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1C1CCN(Cc2c(c(F)ccc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1c(cccc1F)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H30FN5/c1-16-18(6-5-7-19(16)22)14-27-12-8-17(9-13-27)21-24-23-20(25(21)2)15-26-10-3-4-11-26/h5-7,17H,3-4,8-15H2,1-2H3
• InChIKey: MLCYBANBNFTJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-2-methylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-fluoro-2-methylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluoro-2-methylbenzyl)-4-[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): -1.8177694
• LogD (pH = 7.4): 1.3509967
• Log P: 2.528648
• 摩尔折射率: 109.5736 cm^3
• 极化性: 40.804398 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: 2.86
• LOG S: -3.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5