ethyl 4-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 342697
• 分子式: C19H29N5O5
• 平均质量: 407.46406
• 单一同位素质量: 407.21686905
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H29N5O5/c1-4-29-19(28)23-10-8-22(9-11-23)14-6-5-7-24(13-14)17(26)15-12-16(25)21(3)18(27)20(15)2/h12,14H,4-11,13H2,1-3H3
• InChIKey: CMAXWXDDFKGOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8061311
• LogD (pH = 7.4): -0.6804193
• Log P: -0.6055808
• 摩尔折射率: 106.6074 cm^3
• 极化性: 40.471767 Å^3
• 极化表面积: 93.71 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 2