1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 730850
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H26ClN3O2/c1-15-21(23(24)26(2)25-15)14-27-10-4-5-19(13-27)22(28)18-7-6-17-12-20(29-3)9-8-16(17)11-18/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3
• InChIKey: AVUJVNNDPCIDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.421078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9478647
• LogD (pH = 7.4): 3.411841
• Log P: 3.6079907
• 摩尔折射率: 127.8599 cm^3
• 极化性: 45.91481 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4