[(4-cyclopropyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 564110
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)F)OC)CC1)CN(C)C)C1CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C21H30FN5O/c1-25(2)14-20-23-24-21(27(20)17-5-6-17)16-8-10-26(11-9-16)13-15-4-7-18(22)19(12-15)28-3/h4,7,12,16-17H,5-6,8-11,13-14H2,1-3H3
• InChIKey: ZKVDSXJGNHDPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(4-fluoro-3-methoxybenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4557154
• LogD (pH = 7.4): 1.2966062
• Log P: 1.9173223
• 摩尔折射率: 110.6658 cm^3
• 极化性: 41.565624 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.34
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7