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

• ChemBase编号: 362544
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O5/c1-27-22(26)16-5-2-4-15(12-16)21(25)24-9-3-6-18(14-24)23-17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18,23H,3,6,9-11,14H2,1H3
• InChIKey: LJOZKHONZCYMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.354685
• LogD (pH = 7.4): 2.5252361
• Log P: 2.5279112
• 摩尔折射率: 109.4065 cm^3
• 极化性: 41.128254 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.07
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4