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

• ChemBase编号: 498815
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)CC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-24-14-15(13-22-24)12-21-20(25)16-5-6-18(19(11-16)26-3)27-17-7-9-23(2)10-8-17/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3,(H,21,25)
• InChIKey: LIYZXXMGXGRNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5621364
• LogD (pH = 7.4): 0.19747736
• Log P: 1.2681669
• 摩尔折射率: 116.6752 cm^3
• 极化性: 40.053394 Å^3
• 极化表面积: 68.62 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: 1.24
• LOG S: -4.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5