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

• ChemBase编号: 325964
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)OC)F)CC1)CN1CCCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1)F
• InChI: InChI=1S/C21H30FN5O/c1-25-20(15-26-9-3-4-10-26)23-24-21(25)16-7-11-27(12-8-16)14-17-13-18(28-2)5-6-19(17)22/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3
• InChIKey: XVDHBVRZPNBRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8275534
• LogD (pH = 7.4): 1.2590122
• Log P: 1.8575553
• 摩尔折射率: 110.9956 cm^3
• 极化性: 41.56537 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: 2.39
• LOG S: -3.06
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6