N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 504782
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: O1c2c(CC(C1)CNC(=O)C1CCN(CC1)C1CCOCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-20-4-2-3-18-13-16(15-28-21(18)20)14-23-22(25)17-5-9-24(10-6-17)19-7-11-27-12-8-19/h2-4,16-17,19H,5-15H2,1H3,(H,23,25)
• InChIKey: BTTCFXBHZHMAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1518219
• LogD (pH = 7.4): -1.0129291
• Log P: 1.2719882
• 摩尔折射率: 108.4996 cm^3
• 极化性: 42.39149 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.07
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5