3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 410991
• 分子式: C20H30ClFN2O3
• 平均质量: 400.9152032
• 单一同位素质量: 400.19289873
• SMILES: c1(c(cc(cc1Cl)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)F)OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C20H30ClFN2O3/c1-26-20-17(21)11-15(12-18(20)22)13-23-5-4-19(16(14-23)3-2-8-25)24-6-9-27-10-7-24/h11-12,16,19,25H,2-10,13-14H2,1H3/t16-,19+/m1/s1
• InChIKey: RWXQNJIHRZGLHI-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-5-fluoro-4-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): -1.1203918
• LogD (pH = 7.4): 1.149654
• Log P: 2.243806
• 摩尔折射率: 106.1578 cm^3
• 极化性: 41.277367 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: 1.26
• LOG S: -2.19
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7