N-(1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 628325
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)COc1ccc(cc1)C)CCOc1ccccc1
• InChI: InChI=1S/C27H32N4O4/c1-21-9-11-25(12-10-21)35-20-22-6-5-14-30(17-22)27(33)19-31-18-23(16-28-31)29-26(32)13-15-34-24-7-3-2-4-8-24/h2-4,7-12,16,18,22H,5-6,13-15,17,19-20H2,1H3,(H,29,32)
• InChIKey: BQLFTHTXCDWRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-[1-(2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.178898
• LogD (pH = 7.4): 3.1788976
• Log P: 3.1789155
• 摩尔折射率: 145.9307 cm^3
• 极化性: 51.383724 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10