3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 565998
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: c1(CN2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H29ClN2O3/c1-29-21-6-2-4-18(12-21)14-25-23(28)10-7-17-5-3-11-26(15-17)16-19-13-20(24)8-9-22(19)27/h2,4,6,8-9,12-13,17,27H,3,5,7,10-11,14-16H2,1H3,(H,25,28)
• InChIKey: GXNZLBHSYDKCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.724321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0390953
• LogD (pH = 7.4): 2.6333098
• Log P: 2.9237301
• 摩尔折射率: 116.6621 cm^3
• 极化性: 45.31654 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7