1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 416713
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C23H25N3O3/c1-29-21-8-7-17-11-19(6-5-18(17)12-21)23(28)20-3-2-10-26(15-20)22(27)9-4-16-13-24-25-14-16/h5-8,11-14,20H,2-4,9-10,15H2,1H3,(H,24,25)
• InChIKey: ADVRYKYPIXNGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: (6-methoxy-2-naphthyl){1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.305801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.815076
• LogD (pH = 7.4): 2.815217
• Log P: 2.815219
• 摩尔折射率: 112.228 cm^3
• 极化性: 43.85677 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.35
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5