1-(carbamoylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 448988
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O4/c1-25-16-3-2-15-8-13(12-26-17(15)9-16)10-21-19(24)14-4-6-22(7-5-14)11-18(20)23/h2-3,9,13-14H,4-8,10-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: FXUOKEAPCOVCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8540634
• LogD (pH = 7.4): -0.2896418
• Log P: -0.018157281
• 摩尔折射率: 97.9309 cm^3
• 极化性: 38.1289 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.15
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6