5-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 477169
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c23-16(6-11-8-19-18(25)21-17(11)24)22-5-1-2-13(9-22)20-12-3-4-14-15(7-12)27-10-26-14/h3-4,7-8,13,20H,1-2,5-6,9-10H2,(H2,19,21,24,25)
• InChIKey: RHFLQGAHTNNTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.6735
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4136506
• LogD (pH = 7.4): -0.33512202
• Log P: -0.3317071
• 摩尔折射率: 95.4693 cm^3
• 极化性: 36.233685 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 116.52 Å^2
• 可自由旋转的化学键: 4