N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 839031
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-20-18-21(8-9-24(20)32-2)19-29-15-11-22(12-16-29)30-25(10-14-27-30)28-26(31)13-17-33-23-6-4-3-5-7-23/h3-10,14,18,22H,11-13,15-17,19H2,1-2H3,(H,28,31)
• InChIKey: PJSGJCDZKKZHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73440605
• LogD (pH = 7.4): 2.4897735
• Log P: 3.589053
• 摩尔折射率: 141.3073 cm^3
• 极化性: 49.772156 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.11
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8