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

• ChemBase编号: 455786
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(c(CN2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H25N5O3/c29-22(18-6-7-20-21(12-18)31-16-30-20)26-13-17-4-1-10-27(14-17)15-19-5-2-11-28(19)23-24-8-3-9-25-23/h2-3,5-9,11-12,17H,1,4,10,13-16H2,(H,26,29)
• InChIKey: YWUUQXKAPYMYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.119508766
• LogD (pH = 7.4): 1.6539602
• Log P: 2.5610278
• 摩尔折射率: 126.8231 cm^3
• 极化性: 44.442245 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6