N-cyclopropyl-3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 792469
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cnn(c1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-15-17(13-23-25(15)2)14-26-10-8-19(9-11-26)29-21-12-16(4-7-20(21)28-3)22(27)24-18-5-6-18/h4,7,12-13,18-19H,5-6,8-11,14H2,1-3H3,(H,24,27)
• InChIKey: JPPGWFGJOVWPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7798928
• LogD (pH = 7.4): 0.9676495
• Log P: 1.5764848
• 摩尔折射率: 124.2875 cm^3
• 极化性: 42.92903 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: 1.27
• LOG S: -4.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6