3,3,3-trifluoro-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]propan-1-one

• ChemBase编号: 707079
• 分子式: C14H25F3N2O3
• 平均质量: 326.3551096
• 单一同位素质量: 326.18172733
• SMILES: N1(C(=O)CC(F)(F)F)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C14H25F3N2O3/c1-18(3-4-22-2)7-11-5-12(10-20)9-19(8-11)13(21)6-14(15,16)17/h11-12,20H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: IXDGHUFKDLGGKE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]propan-1-one
• 别名: [(3R*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 10.874491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.356487
• LogD (pH = 7.4): -1.8691903
• Log P: -0.18618117
• 摩尔折射率: 77.334 cm^3
• 极化性: 29.236567 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8