6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 614059
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC(C2)Nc2ccc3c(c2)OCCO3)n(c(=O)n1C)C
• InChI: InChI=1S/C20H24N4O5/c1-22-15(11-18(25)23(2)20(22)27)19(26)24-7-3-4-14(12-24)21-13-5-6-16-17(10-13)29-9-8-28-16/h5-6,10-11,14,21H,3-4,7-9,12H2,1-2H3
• InChIKey: IBILOPRNYIKPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.00177188
• LogD (pH = 7.4): 0.11163638
• Log P: 0.11329321
• 摩尔折射率: 107.135 cm^3
• 极化性: 39.892467 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.84
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 3