N-{2-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 580433
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: O1c2c(CC(N3CCC(CC3)CCNC(=O)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCC(CC1)CCNC(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-14(22)20-9-6-15-7-10-21(11-8-15)17-12-16-4-3-5-18(23-2)19(16)24-13-17/h3-5,15,17H,6-13H2,1-2H3,(H,20,22)
• InChIKey: UVBNHGKVKUPBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.267293
• LogD (pH = 7.4): 0.4783075
• Log P: 1.6334435
• 摩尔折射率: 94.3049 cm^3
• 极化性: 36.822052 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4