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

• ChemBase编号: 791028
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H31N3O2/c1-5-28-18(3)24(17(2)26-28)16-27-12-6-7-22(15-27)25(29)21-9-8-20-14-23(30-4)11-10-19(20)13-21/h8-11,13-14,22H,5-7,12,15-16H2,1-4H3
• InChIKey: CKZYTRBOPXJVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.421087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2833947
• LogD (pH = 7.4): 3.0558476
• Log P: 3.8453047
• 摩尔折射率: 132.9523 cm^3
• 极化性: 47.64811 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4