3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 625693
• 分子式: C23H28ClFN2O3
• 平均质量: 434.9314232
• 单一同位素质量: 434.17724867
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)NCc2ccc(cc2)F)cc(c1O)Cl
• InChI: InChI=1S/C23H28ClFN2O3/c1-30-21-13-18(12-20(24)23(21)29)15-27-10-8-16(9-11-27)4-7-22(28)26-14-17-2-5-19(25)6-3-17/h2-3,5-6,12-13,16,29H,4,7-11,14-15H2,1H3,(H,26,28)
• InChIKey: HHOJAWOFESFVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.681467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7712123
• LogD (pH = 7.4): 3.4308648
• Log P: 3.6496358
• 摩尔折射率: 116.9555 cm^3
• 极化性: 45.029713 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: 3.87
• LOG S: -4.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7