1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 414184
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-26-20-5-3-2-4-16(20)8-11-21(25)23-13-12-18(19(24)14-23)15-6-9-17(22)10-7-15/h2-7,9-10,18-19,24H,8,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: CJTDIFHYNNRTHM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9552422
• LogD (pH = 7.4): 2.9552422
• Log P: 2.9552424
• 摩尔折射率: 98.3319 cm^3
• 极化性: 37.928608 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5