N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 492158
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: c1(n(ncc1)C1CCN(Cc2c(O)cccc2OC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C24H26N4O5/c1-31-20-4-2-3-19(29)18(20)14-27-11-8-17(9-12-27)28-23(7-10-25-28)26-24(30)16-5-6-21-22(13-16)33-15-32-21/h2-7,10,13,17,29H,8-9,11-12,14-15H2,1H3,(H,26,30)
• InChIKey: YGLLZJXKNPETME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2-hydroxy-6-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.49751258
• LogD (pH = 7.4): 1.1742693
• Log P: 1.7670248
• 摩尔折射率: 134.0229 cm^3
• 极化性: 46.72012 Å^3
• 极化表面积: 98.08 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: 8
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.16
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 5