N-(1-{2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 637258
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O5/c30-23(28-8-2-4-20(13-28)32-15-17-3-1-7-25-10-17)14-29-12-19(11-26-29)27-24(31)18-5-6-21-22(9-18)34-16-33-21/h1,3,5-7,9-12,20H,2,4,8,13-16H2,(H,27,31)
• InChIKey: YNPNOYYISFVPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-oxo-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.53136
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0998415
• LogD (pH = 7.4): 1.1591808
• Log P: 1.1600066
• 摩尔折射率: 134.6724 cm^3
• 极化性: 46.867657 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.03
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7