1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine

• ChemBase编号: 771017
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23NO4/c1-15-21(27-13-12-26-15)22(25)23-11-5-8-17(14-23)20(24)19-10-4-7-16-6-2-3-9-18(16)19/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3
• InChIKey: BBTAPLRGCFRUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine
• 别名: {1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.175665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1634893
• LogD (pH = 7.4): 2.1634898
• Log P: 2.1634898
• 摩尔折射率: 104.6998 cm^3
• 极化性: 40.8797 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.05
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3