3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 544868
• 分子式: C18H26F3N3O2
• 平均质量: 373.4131496
• 单一同位素质量: 373.19771175
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O2/c19-18(20,21)16-4-1-5-17(22-16)24-7-6-15(14(13-24)3-2-10-25)23-8-11-26-12-9-23/h1,4-5,14-15,25H,2-3,6-13H2/t14-,15+/m1/s1
• InChIKey: USZRNYQDRZMXFK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24840915
• LogD (pH = 7.4): 1.9632727
• Log P: 2.4618616
• 摩尔折射率: 94.3176 cm^3
• 极化性: 35.153008 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.67
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6