3,3,3-trifluoro-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 457859
• 分子式: C16H24F3N5O2
• 平均质量: 375.3892696
• 单一同位素质量: 375.18820969
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C16H24F3N5O2/c1-22-13(11-23-6-8-26-9-7-23)20-21-15(22)12-2-4-24(5-3-12)14(25)10-16(17,18)19/h12H,2-11H2,1H3
• InChIKey: CDFCGGNZVRYKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({4-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.868319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2509597
• LogD (pH = 7.4): -0.18544158
• Log P: -0.1843892
• 摩尔折射率: 91.0675 cm^3
• 极化性: 33.371582 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5