3-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 645851
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: [C@H]1([C@@H](CN(CC1)Cc1cc(c(cc1)F)OC)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H31FN2O3/c1-25-20-13-16(4-5-18(20)21)14-22-7-6-19(17(15-22)3-2-10-24)23-8-11-26-12-9-23/h4-5,13,17,19,24H,2-3,6-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: WYUGRKFGWZRTSQ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-fluoro-3-methoxybenzyl)-4-morpholin-4-ylpiperidin-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): -2.312685
• LogD (pH = 7.4): 0.22012027
• Log P: 1.6397612
• 摩尔折射率: 101.353 cm^3
• 极化性: 39.353992 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.85
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7