3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 384326
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H27ClN2O3/c1-28-19-4-2-3-18(14-19)24-22(27)8-6-16-9-11-25(12-10-16)15-17-5-7-21(26)20(23)13-17/h2-5,7,13-14,16,26H,6,8-12,15H2,1H3,(H,24,27)
• InChIKey: ZVOZAGQKCDMJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(3-chloro-4-hydroxybenzyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.6705403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6797322
• LogD (pH = 7.4): 3.3335192
• Log P: 3.5267134
• 摩尔折射率: 113.6849 cm^3
• 极化性: 43.49401 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -4.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6