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

• ChemBase编号: 580005
• 分子式: C19H29F3N4O
• 平均质量: 386.4549696
• 单一同位素质量: 386.22934623
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H29F3N4O/c1-24-8-10-25(11-9-24)17-5-7-26(14-15(17)3-2-12-27)18-13-16(4-6-23-18)19(20,21)22/h4,6,13,15,17,27H,2-3,5,7-12,14H2,1H3/t15-,17+/m1/s1
• InChIKey: XUCNEFDEUZZVCP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(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): -1.5219787
• LogD (pH = 7.4): 0.5995438
• Log P: 2.1416311
• 摩尔折射率: 101.6652 cm^3
• 极化性: 37.75093 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: 1.38
• LOG S: -2.19
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6