{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 776637
• 分子式: C19H27ClFNO2
• 平均质量: 355.8745832
• 单一同位素质量: 355.17143501
• SMILES: c1(c(cc(cc1Cl)CN1CC(CC=C(C)C)(CO)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C19H27ClFNO2/c1-14(2)5-7-19(13-23)6-4-8-22(12-19)11-15-9-16(20)18(24-3)17(21)10-15/h5,9-10,23H,4,6-8,11-13H2,1-3H3
• InChIKey: DDLLOUXPLGARCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2400596
• LogD (pH = 7.4): 3.7807899
• Log P: 4.031432
• 摩尔折射率: 98.0731 cm^3
• 极化性: 37.669205 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.08
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6