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

• ChemBase编号: 409052
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-4-27-19(26)23-10-8-22(9-11-23)16-6-5-7-24(13-16)18(25)17-12-14(2)20-15(3)21-17/h12,16H,4-11,13H2,1-3H3
• InChIKey: XXWTXNWKBFYMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2,6-dimethyl-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): -0.037886728
• LogD (pH = 7.4): 0.8828701
• Log P: 0.92556906
• 摩尔折射率: 102.3618 cm^3
• 极化性: 39.02174 Å^3
• 极化表面积: 78.87 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: 1.42
• LOG S: -3.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2