N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 701136
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(N1CCCCC1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N1CCCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O2/c19-16(18-8-4-1-5-9-18)17-11-13-10-14-6-2-3-7-15(14)20-12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,17,19)
• InChIKey: KKSCYMDQKNUFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)piperidine-1-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315306
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9460196
• LogD (pH = 7.4): 1.9460201
• Log P: 1.9460202
• 摩尔折射率: 78.4467 cm^3
• 极化性: 30.304037 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2