2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 781603
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24N2O4/c1-25-18-12-20-19(26-9-10-27-20)11-16(18)14-23-8-4-5-15(13-23)21(24)17-6-2-3-7-22-17/h2-3,6-7,11-12,15H,4-5,8-10,13-14H2,1H3
• InChIKey: CPQZGTSAKXOTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383452
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83104753
• LogD (pH = 7.4): 2.250278
• Log P: 2.4215388
• 摩尔折射率: 101.5374 cm^3
• 极化性: 39.596283 Å^3
• 极化表面积: 60.89 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.96
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5