methyl 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate

• ChemBase编号: 494798
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23N3O5/c1-27-21(26)14-4-6-17(22-12-14)20(25)24-8-2-3-16(13-24)23-15-5-7-18-19(11-15)29-10-9-28-18/h4-7,11-12,16,23H,2-3,8-10,13H2,1H3
• InChIKey: PVXFGUZAKCIZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]pyridine-3-carboxylate
• 别名: methyl 6-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.522874
• LogD (pH = 7.4): 1.6934142
• Log P: 1.6960891
• 摩尔折射率: 106.8776 cm^3
• 极化性: 40.268738 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.52
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 4