2-(2-chloro-4-fluorophenyl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 818305
• 分子式: C18H25ClFNO3
• 平均质量: 357.8474032
• 单一同位素质量: 357.15069957
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H25ClFNO3/c1-24-9-3-7-18(13-22)6-2-8-21(12-18)17(23)10-14-4-5-15(20)11-16(14)19/h4-5,11,22H,2-3,6-10,12-13H2,1H3
• InChIKey: UVMCTBGZNKDCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethanone
• 别名: [1-[(2-chloro-4-fluorophenyl)acetyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 极化性: 35.81286 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.070342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.406304
• LogD (pH = 7.4): 2.4063041
• Log P: 2.4063041
• 摩尔折射率: 92.6707 cm^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.23