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

• ChemBase编号: 715604
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C25H31N3O2/c1-4-11-28-18(2)23(15-26-28)17-27-12-5-6-22(16-27)25(29)21-8-7-20-14-24(30-3)10-9-19(20)13-21/h7-10,13-15,22H,4-6,11-12,16-17H2,1-3H3
• InChIKey: GADWXYQRYAOHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}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): 1.8571244
• LogD (pH = 7.4): 3.608756
• Log P: 4.236457
• 摩尔折射率: 132.8848 cm^3
• 极化性: 47.73073 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 4.84
• LOG S: -4.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4