N-(1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 435844
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H30N4O4/c1-28-18-7-6-16(20(29-2)21(18)30-3)14-25-12-9-17(10-13-25)26-19(8-11-23-26)24-22(27)15-4-5-15/h6-8,11,15,17H,4-5,9-10,12-14H2,1-3H3,(H,24,27)
• InChIKey: PDRDUXRRNADGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-{1-[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36259866
• LogD (pH = 7.4): 1.3327568
• Log P: 1.7861689
• 摩尔折射率: 125.9302 cm^3
• 极化性: 43.907326 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.69
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5