N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 538393
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-22-10-6-17(7-11-22)23(13-15-4-8-21-9-5-15)20(24)16-2-3-18-19(12-16)26-14-25-18/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3
• InChIKey: DTUFPXXPCJKHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5030768
• LogD (pH = 7.4): 0.35858896
• Log P: 1.4280785
• 摩尔折射率: 98.6035 cm^3
• 极化性: 38.006695 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.1
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4