5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 492274
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(CN2C(=O)CCC(C2)(Cc2cc3c(OCO3)cc2)C)cnc1)C1CC1
• Canonical SMILES: O=C1CCC(CN1Cc1cncn1C1CC1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-21(9-15-2-5-18-19(8-15)27-14-26-18)7-6-20(25)23(12-21)11-17-10-22-13-24(17)16-3-4-16/h2,5,8,10,13,16H,3-4,6-7,9,11-12,14H2,1H3
• InChIKey: JFIQTGFTQAJXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7792934
• LogD (pH = 7.4): 2.2178955
• Log P: 2.24846
• 摩尔折射率: 100.641 cm^3
• 极化性: 39.133427 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5