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

• ChemBase编号: 703390
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H29N3O2/c1-4-27-16-22(17(2)25-27)15-26-11-5-6-21(14-26)24(28)20-8-7-19-13-23(29-3)10-9-18(19)12-20/h7-10,12-13,16,21H,4-6,11,14-15H2,1-3H3
• InChIKey: HCVFALUDAUIMPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.42109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2957059
• LogD (pH = 7.4): 3.0421233
• Log P: 3.6457434
• 摩尔折射率: 127.8026 cm^3
• 极化性: 45.883507 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: 4.32
• LOG S: -4.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4