N-[(4-fluorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 536454
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: c1(c(ccc(c1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C25H33FN2O3/c1-30-18-22-15-21(5-9-24(22)31-2)17-28-13-11-19(12-14-28)6-10-25(29)27-16-20-3-7-23(26)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3,(H,27,29)
• InChIKey: QTEMUDNXLBXWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.982354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5855966
• LogD (pH = 7.4): 2.2857509
• Log P: 3.6229374
• 摩尔折射率: 121.7369 cm^3
• 极化性: 46.875843 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8