{3-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 478502
• 分子式: C23H26ClNO3
• 平均质量: 399.91044
• 单一同位素质量: 399.16012138
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClNO3/c1-2-12-28-21-9-4-7-19(14-21)22(27)25-11-5-10-23(16-25,17-26)15-18-6-3-8-20(24)13-18/h2-4,6-9,13-14,26H,1,5,10-12,15-17H2
• InChIKey: GZEVVLVGKLCARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol
• 别名: [1-[3-(allyloxy)benzoyl]-3-(3-chlorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3398027
• LogD (pH = 7.4): 4.3398027
• Log P: 4.3398027
• 摩尔折射率: 112.8429 cm^3
• 极化性: 43.354874 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7