N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 382801
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-14(18-13-25(4)23-15(18)2)22-21(26)16-6-7-19(20(12-16)27-5)28-17-8-10-24(3)11-9-17/h6-7,12-14,17H,8-11H2,1-5H3,(H,22,26)
• InChIKey: AKBJVJOSKMYKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.665733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3715236
• LogD (pH = 7.4): 0.38869765
• Log P: 1.4593041
• 摩尔折射率: 120.9369 cm^3
• 极化性: 41.81256 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.38
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5