1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 786704
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)Cn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-12-3-2-4-14-17(12)22-18(20-14)13-5-8-23(9-6-13)16(26)11-24-10-7-15(25)21-19(24)27/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,20,22)(H,21,25,27)
• InChIKey: AAKRQSDHPWSIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.745545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32375365
• LogD (pH = 7.4): 0.6700741
• Log P: 0.6792244
• 摩尔折射率: 98.7548 cm^3
• 极化性: 38.602966 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3