3-({[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 554417
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-15-10-19-20(26-9-8-25-19)11-18(15)21(24)23-7-3-5-17(13-23)27-14-16-4-2-6-22-12-16/h2,4,6,10-12,17H,3,5,7-9,13-14H2,1H3
• InChIKey: NMBXHCPDBMVZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1630335
• LogD (pH = 7.4): 2.2223566
• Log P: 2.223182
• 摩尔折射率: 101.6388 cm^3
• 极化性: 38.94911 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.71
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4