ethyl 4-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 713370
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C23H33N3O4/c1-2-30-22(28)23(16-18-5-6-18)7-10-26(11-8-23)21(27)20(19-4-3-9-24-17-19)25-12-14-29-15-13-25/h3-4,9,17-18,20H,2,5-8,10-16H2,1H3
• InChIKey: WQXWWFRBCIJINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[4-morpholinyl(3-pyridinyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.468929
• LogD (pH = 7.4): 1.6502136
• Log P: 1.6530763
• 摩尔折射率: 113.3128 cm^3
• 极化性: 44.594162 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.14
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6