2-(2H-1,3-benzodioxol-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 667894
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-23-10-6-18(7-11-23)24(14-16-4-8-22-9-5-16)21(25)13-17-2-3-19-20(12-17)27-15-26-19/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3
• InChIKey: YVFCIGDHBLKJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5382214
• LogD (pH = 7.4): 0.32090566
• Log P: 1.4082439
• 摩尔折射率: 102.6549 cm^3
• 极化性: 40.061375 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5