methyl (2S)-2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}-2-phenylacetate

• ChemBase编号: 706328
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H36N4O4/c1-34-27(33)25(21-5-3-2-4-6-21)29-23-11-14-31(15-12-23)24-9-7-22(8-10-24)26(32)28-13-16-30-17-19-35-20-18-30/h2-10,23,25,29H,11-20H2,1H3,(H,28,32)/t25-/m0/s1
• InChIKey: IHMBCGIHLIZHNI-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}-2-phenylacetate
• 别名: methyl (2S)-({1-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-4-piperidinyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8478317
• LogD (pH = 7.4): 2.1218705
• Log P: 2.159815
• 摩尔折射率: 136.9233 cm^3
• 极化性: 52.725082 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9