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

• ChemBase编号: 659177
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)OCC)CCC(NCC2Cc3c(OC2)cc(cc3)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C19H28N2O4/c1-3-24-19(22)21-8-6-16(7-9-21)20-12-14-10-15-4-5-17(23-2)11-18(15)25-13-14/h4-5,11,14,16,20H,3,6-10,12-13H2,1-2H3
• InChIKey: KAQZDQHMKUYZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 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): -1.5551564
• LogD (pH = 7.4): -0.91394424
• Log P: 1.6677096
• 摩尔折射率: 95.7231 cm^3
• 极化性: 37.523724 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: 2.34
• LOG S: -2.73
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6