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

• ChemBase编号: 516806
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1(Cc2cc(c(cc2)F)OC)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H29FN2O3/c1-28-20-5-3-4-19(15-20)25-23(27)9-7-17-10-12-26(13-11-17)16-18-6-8-21(24)22(14-18)29-2/h3-6,8,14-15,17H,7,9-13,16H2,1-2H3,(H,25,27)
• InChIKey: IZVFWLFIBAACOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2043366
• LogD (pH = 7.4): 2.9778726
• Log P: 3.8825846
• 摩尔折射率: 113.5788 cm^3
• 极化性: 43.178017 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.23
• LOG S: -4.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6