3-[(3R,4S)-4-(dimethylamino)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 444612
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: [C@@H]1([C@H](CCN(C1)C/C=C/c1ccc(F)cc1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@@H]1N(C)C
• InChI: InChI=1S/C19H29FN2O/c1-21(2)19-11-13-22(15-17(19)6-4-14-23)12-3-5-16-7-9-18(20)10-8-16/h3,5,7-10,17,19,23H,4,6,11-15H2,1-2H3/b5-3+/t17-,19+/m1/s1
• InChIKey: OEYKLZDZDJBFMF-GVKBTVHKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3397202
• LogD (pH = 7.4): -0.35996595
• Log P: 2.6258485
• 摩尔折射率: 96.1339 cm^3
• 极化性: 36.695465 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.54
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7