4-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 597731
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N2O2S/c22-19(16-13-15-3-1-2-4-18(15)23-14-16)21-7-5-17(6-8-21)20-9-11-24-12-10-20/h1-4,16-17H,5-14H2
• InChIKey: DWQPWSNISSRVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidin-4-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2540655
• LogD (pH = 7.4): 0.47487518
• Log P: 1.7070581
• 摩尔折射率: 98.9445 cm^3
• 极化性: 38.553234 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2