4-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 405139
• 分子式: C16H26F3N5O
• 平均质量: 361.4057496
• 单一同位素质量: 361.20894514
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC(F)(F)F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCC(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C16H26F3N5O/c1-22-14(12-24-7-9-25-10-8-24)20-21-15(22)13-3-2-5-23(11-13)6-4-16(17,18)19/h13H,2-12H2,1H3
• InChIKey: CRFGWGRUSYYZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8159184
• LogD (pH = 7.4): -0.003166847
• Log P: 0.5625956
• 摩尔折射率: 90.9848 cm^3
• 极化性: 33.489746 Å^3
• 极化表面积: 46.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.02
• 极化表面积: 46.42 Å^2