N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 435142
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)Cc2cnccc2)CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O4/c25-20(9-15-3-1-7-22-11-15)24-8-2-4-16(13-24)12-23-21(26)17-5-6-18-19(10-17)28-14-27-18/h1,3,5-7,10-11,16H,2,4,8-9,12-14H2,(H,23,26)
• InChIKey: KXWVFYSKWGFFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96228665
• LogD (pH = 7.4): 1.0421741
• Log P: 1.043321
• 摩尔折射率: 102.8065 cm^3
• 极化性: 39.55662 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 0.72
• LOG S: -1.3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5