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

• ChemBase编号: 645346
• 分子式: C19H29F3N4O
• 平均质量: 386.4549696
• 单一同位素质量: 386.22934623
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C19H29F3N4O/c1-24-9-11-25(12-10-24)16-7-8-26(14-15(16)4-3-13-27)18-6-2-5-17(23-18)19(20,21)22/h2,5-6,15-16,27H,3-4,7-14H2,1H3/t15-,16+/m1/s1
• InChIKey: GUHWPPGDOCCGFE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-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): -0.6479312
• LogD (pH = 7.4): 0.97093916
• Log P: 2.5274816
• 摩尔折射率: 101.2932 cm^3
• 极化性: 37.75507 Å^3
• 极化表面积: 42.84 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: 1.78
• LOG S: -2.53
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6