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

• ChemBase编号: 500310
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: O1c2c(CC(C1)CNC(=O)C1CCN(Cc3occc3)CC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-26-20-6-2-4-18-12-16(15-28-21(18)20)13-23-22(25)17-7-9-24(10-8-17)14-19-5-3-11-27-19/h2-6,11,16-17H,7-10,12-15H2,1H3,(H,23,25)
• InChIKey: XZEWLLMWJREENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63585955
• LogD (pH = 7.4): 1.1349982
• Log P: 2.0955217
• 摩尔折射率: 107.0276 cm^3
• 极化性: 41.517918 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 2.3
• LOG S: -3.97
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6