{1-[(2-chloro-4-fluorophenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 818140
• 分子式: C16H21ClFNO
• 平均质量: 297.7954432
• 单一同位素质量: 297.1295702
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H21ClFNO/c1-2-6-16(12-20)7-3-8-19(11-16)10-13-4-5-14(18)9-15(13)17/h2,4-5,9,20H,1,3,6-8,10-12H2
• InChIKey: DCKJLSRDJFLEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-4-fluorophenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-chloro-4-fluorophenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1-(2-chloro-4-fluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4642203
• LogD (pH = 7.4): 3.1414952
• Log P: 3.5591073
• 摩尔折射率: 81.6544 cm^3
• 极化性: 31.44567 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.9
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5