N-[(2-fluorophenyl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 685361
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H27FN2O4/c1-28-15-18-9-10-20(29-18)22(27)25-12-4-5-16(14-25)8-11-21(26)24-13-17-6-2-3-7-19(17)23/h2-3,6-7,9-10,16H,4-5,8,11-15H2,1H3,(H,24,26)
• InChIKey: HOANJVGZKVWUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.386402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1954057
• LogD (pH = 7.4): 2.1954057
• Log P: 2.1954057
• 摩尔折射率: 107.7942 cm^3
• 极化性: 40.76598 Å^3
• 极化表面积: 71.78 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: 1.67
• LOG S: -3.89
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7