1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 829543
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)COc1ncnc2c1cccc2
• InChI: InChI=1S/C26H23N3O3/c30-24(16-32-26-22-9-3-4-10-23(22)27-17-28-26)29-13-5-8-21(15-29)25(31)20-12-11-18-6-1-2-7-19(18)14-20/h1-4,6-7,9-12,14,17,21H,5,8,13,15-16H2
• InChIKey: OWNGNFFHCGWRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: 2-naphthyl{1-[(4-quinazolinyloxy)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.105843
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9526062
• LogD (pH = 7.4): 3.952971
• Log P: 3.9529755
• 摩尔折射率: 121.7726 cm^3
• 极化性: 49.133854 Å^3
• 极化表面积: 72.39 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: 4.64
• LOG S: -4.89
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5