[1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 558790
• 分子式: C17H21ClFNO2
• 平均质量: 325.8055432
• 单一同位素质量: 325.12448482
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)c(c(ccc1F)C)Cl
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H21ClFNO2/c1-3-7-17(11-21)8-4-9-20(10-17)16(22)14-13(19)6-5-12(2)15(14)18/h3,5-6,21H,1,4,7-11H2,2H3
• InChIKey: KFQBEPXPUWTHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [3-allyl-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.429124
• LogD (pH = 7.4): 3.429124
• Log P: 3.4291244
• 摩尔折射率: 87.0247 cm^3
• 极化性: 32.738754 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4