4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

• ChemBase编号: 842344
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-11-16-17(27-10-9-26-16)12-15(14)21-19(25)24-7-5-23(6-8-24)13-18-20-3-4-22(18)2/h3-4,11-12H,5-10,13H2,1-2H3,(H,21,25)
• InChIKey: OSKRBYHSWOLLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.493256
• LogD (pH = 7.4): 1.0800358
• Log P: 1.1012819
• 摩尔折射率: 103.2309 cm^3
• 极化性: 38.774235 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3