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

• ChemBase编号: 652602
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H30N2O4/c1-24-10-9-22-7-5-16(6-8-22)20(23)21-13-15-11-17-3-4-18(25-2)12-19(17)26-14-15/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: SAVYGDFUKUWWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8240806
• LogD (pH = 7.4): -0.14907044
• Log P: 1.2638265
• 摩尔折射率: 101.0676 cm^3
• 极化性: 39.43647 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7