N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 712740
• 分子式: C24H30F2N2O2
• 平均质量: 416.5040064
• 单一同位素质量: 416.22753465
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H30F2N2O2/c1-17-12-20(6-9-23(17)30-2)16-28-11-3-4-18(15-28)7-10-24(29)27-14-19-5-8-21(25)22(26)13-19/h5-6,8-9,12-13,18H,3-4,7,10-11,14-16H2,1-2H3,(H,27,29)
• InChIKey: LPAHRBWAFCZNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.333323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3648875
• LogD (pH = 7.4): 3.0231113
• Log P: 4.481238
• 摩尔折射率: 115.3504 cm^3
• 极化性: 43.937016 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7