1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 434167
• 分子式: C17H20ClNO2
• 平均质量: 305.7992
• 单一同位素质量: 305.11825657
• SMILES: N1(C(=O)C#CC)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClNO2/c1-2-3-16(21)19-10-8-17(13-20,9-11-19)12-14-4-6-15(18)7-5-14/h4-7,20H,8-13H2,1H3
• InChIKey: OOBRVDYRJWKGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}but-2-yn-1-one
• 别名: [1-(2-butynoyl)-4-(4-chlorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9978878
• LogD (pH = 7.4): 2.9978878
• Log P: 2.9978878
• 摩尔折射率: 85.3416 cm^3
• 极化性: 32.37567 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: 2.31
• LOG S: -4.07
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4