ethyl 4-[(4-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 513384
• 分子式: C28H39N5O4
• 平均质量: 509.64036
• 单一同位素质量: 509.30020475
• SMILES: c1(C(=O)N2CC(COc3ccc(CN4CCN(C(=O)OCC)CC4)cc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C28H39N5O4/c1-2-36-28(35)32-16-14-31(15-17-32)18-21-9-11-23(12-10-21)37-20-22-6-5-13-33(19-22)27(34)26-24-7-3-4-8-25(24)29-30-26/h9-12,22H,2-8,13-20H2,1H3,(H,29,30)
• InChIKey: NZZCXKOWMJCQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.334637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.896731
• LogD (pH = 7.4): 2.912045
• Log P: 2.967472
• 摩尔折射率: 143.4927 cm^3
• 极化性: 54.495655 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.57
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6