4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 684114
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O4/c1-16(2)27(15-18-13-24-25(4)14-18)23(29)19-6-7-21(22(12-19)30-5)31-20-8-10-26(11-9-20)17(3)28/h6-7,12-14,16,20H,8-11,15H2,1-5H3
• InChIKey: AMCNJVNCOTUNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-isopropyl-3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-isopropyl-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1352319
• LogD (pH = 7.4): 1.1353114
• Log P: 1.1353123
• 摩尔折射率: 130.2619 cm^3
• 极化性: 45.277588 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 0.3
• LOG S: -2.32
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5