N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 371621
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C25H33FN2O4/c1-30-21-9-10-23(26)20(13-21)17-28-12-4-5-18(16-28)6-11-25(29)27-15-19-7-8-22(31-2)14-24(19)32-3/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3,(H,27,29)
• InChIKey: LONLIGMKIJHSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.745837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.161302
• LogD (pH = 7.4): 2.9073253
• Log P: 3.5097718
• 摩尔折射率: 123.0192 cm^3
• 极化性: 47.552643 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.0
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7