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

• ChemBase编号: 446283
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(CN2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cc(Cl)ccc2O)cc(c1)OC
• InChI: InChI=1S/C23H29ClN2O4/c1-29-20-11-19(12-21(13-20)30-2)25-23(28)8-5-16-4-3-9-26(14-16)15-17-10-18(24)6-7-22(17)27/h6-7,10-13,16,27H,3-5,8-9,14-15H2,1-2H3,(H,25,28)
• InChIKey: XRMQLAZMHZQMNR-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-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.72432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1745195
• LogD (pH = 7.4): 2.7687337
• Log P: 3.0591528
• 摩尔折射率: 120.0711 cm^3
• 极化性: 45.99522 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -4.88
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6