1,4-dimethyl 2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate

• ChemBase编号: 647648
• 分子式: C24H36N4O6
• 平均质量: 476.56584
• 单一同位素质量: 476.26348489
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC(CC(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H36N4O6/c1-32-22(29)17-21(24(31)33-2)26-19-7-10-28(11-8-19)20-5-3-18(4-6-20)23(30)25-9-12-27-13-15-34-16-14-27/h3-6,19,21,26H,7-17H2,1-2H3,(H,25,30)
• InChIKey: ILMVYUOPKDHSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate
• IUPAC传统名: 1,4-dimethyl 2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate
• 别名: dimethyl N-{1-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-4-piperidinyl}aspartate

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9955652
• LogD (pH = 7.4): 0.25929043
• Log P: 0.29623204
• 摩尔折射率: 127.8638 cm^3
• 极化性: 49.480415 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.22
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 10