4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 707712
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H28N2O3S/c1-24-18-4-2-3-15-13-16(14-25-19(15)18)20(23)22-7-5-17(6-8-22)21-9-11-26-12-10-21/h2-4,16-17H,5-14H2,1H3
• InChIKey: MGWAXIGDKSHKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4117367
• LogD (pH = 7.4): 0.31720394
• Log P: 1.5493869
• 摩尔折射率: 105.4077 cm^3
• 极化性: 41.074913 Å^3
• 极化表面积: 42.01 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: 2.46
• LOG S: -4.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3