5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 704464
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-20(9-14-3-4-17-18(7-14)27-13-26-17)6-5-19(24)23(12-20)10-15-8-16(11-25-2)22-21-15/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,21,22)
• InChIKey: XIGUECTYPNOARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.775916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9390838
• LogD (pH = 7.4): 1.9391037
• Log P: 1.9391221
• 摩尔折射率: 100.3106 cm^3
• 极化性: 38.799877 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.11
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6