N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 827286
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H28N2O3/c1-28-17-21-12-11-20(29-21)16-26-13-5-6-18(15-26)14-25-24(27)23-10-4-8-19-7-2-3-9-22(19)23/h2-4,7-12,18H,5-6,13-17H2,1H3,(H,25,27)
• InChIKey: ROTWNNZCWLFYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.572839
• LogD (pH = 7.4): 2.3455262
• Log P: 3.1465
• 摩尔折射率: 115.1017 cm^3
• 极化性: 45.196156 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.39
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6