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

• ChemBase编号: 757667
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(CCC(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)CC1)C1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-27-21-8-7-19-13-17(16-28-22(19)14-21)15-24-23(26)18-9-11-25(12-10-18)20-5-3-2-4-6-20/h7-8,14,17-18,20H,2-6,9-13,15-16H2,1H3,(H,24,26)
• InChIKey: AHDSRYQQDDWUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.702071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35846183
• LogD (pH = 7.4): 0.46788186
• Log P: 3.1100726
• 摩尔折射率: 111.0383 cm^3
• 极化性: 43.533375 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: 3.74
• LOG S: -5.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5