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

• ChemBase编号: 401351
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H24N4O4/c1-21-16(11-17(24)22(2)19(21)26)18(25)23-10-4-5-14(12-23)20-13-6-8-15(27-3)9-7-13/h6-9,11,14,20H,4-5,10,12H2,1-3H3
• InChIKey: AUDPDTFNLFOWND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18453175
• LogD (pH = 7.4): 0.4380671
• Log P: 0.44248942
• 摩尔折射率: 102.6408 cm^3
• 极化性: 38.062176 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.57
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3