2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 429239
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1c(C)nn(c1C)CC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N4O4/c1-6-27-16(3)21(15(2)25-27)14-24-23(29)20-13-19(30-5)7-8-22(20)31-18-9-11-26(12-10-18)17(4)28/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,24,29)
• InChIKey: YHLJSAPMOUQVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.603881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8240477
• LogD (pH = 7.4): 0.82596797
• Log P: 0.8259927
• 摩尔折射率: 130.6876 cm^3
• 极化性: 45.122787 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.95
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5