{4-[(4-chlorophenyl)methyl]-1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 388158
• 分子式: C19H24ClNO2
• 平均质量: 333.85236
• 单一同位素质量: 333.14955669
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)C1=CCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1=CCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO2/c20-17-7-5-15(6-8-17)13-19(14-22)9-11-21(12-10-19)18(23)16-3-1-2-4-16/h3,5-8,22H,1-2,4,9-14H2
• InChIKey: PCXHBIIQZQLXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.275462
• LogD (pH = 7.4): 3.2754636
• Log P: 3.2754636
• 摩尔折射率: 94.1776 cm^3
• 极化性: 36.17958 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: 3.45
• LOG S: -4.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4