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

• ChemBase编号: 339180
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H31ClN4O2/c1-15-12-18(29-4)8-9-20(15)24-21(28)10-7-17-6-5-11-27(13-17)14-19-16(2)25-26(3)22(19)23/h8-9,12,17H,5-7,10-11,13-14H2,1-4H3,(H,24,28)
• InChIKey: NIDCJZUACYCXBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1590284
• LogD (pH = 7.4): 2.8721304
• Log P: 3.3672147
• 摩尔折射率: 130.1642 cm^3
• 极化性: 45.011467 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6