2-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 771962
• 分子式: C22H31ClN4O4
• 平均质量: 450.95894
• 单一同位素质量: 450.20338317
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1c(C)nn(c1Cl)C)OC
• InChI: InChI=1S/C22H31ClN4O4/c1-15-19(21(23)26(2)25-15)14-27-10-7-16(8-11-27)31-20-13-17(30-4)5-6-18(20)22(28)24-9-12-29-3/h5-6,13,16H,7-12,14H2,1-4H3,(H,24,28)
• InChIKey: JZBXGPGCLXYQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2760743
• LogD (pH = 7.4): 1.1434172
• Log P: 1.314809
• 摩尔折射率: 132.3675 cm^3
• 极化性: 46.29968 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.49
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7