propan-2-yl 4-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 849511
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)cc(cc3)OC)CC1)OC(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C20H30N2O4/c1-14(2)26-20(23)22-8-6-17(7-9-22)21-12-15-10-16-4-5-18(24-3)11-19(16)25-13-15/h4-5,11,14-15,17,21H,6-10,12-13H2,1-3H3
• InChIKey: PFSNWLATHSOEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}piperidine-1-carboxylate
• 别名: isopropyl 4-{[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1385813
• LogD (pH = 7.4): -0.49736923
• Log P: 2.0842845
• 摩尔折射率: 100.1419 cm^3
• 极化性: 39.36203 Å^3
• 极化表面积: 60.03 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: 2.69
• LOG S: -3.13
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6