ethyl 4-(cyclopropylmethyl)-1-[2-(2H-indazol-2-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 690911
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1cc2c(n1)cccc2)CC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-2-27-20(26)21(13-16-7-8-16)9-11-23(12-10-21)19(25)15-24-14-17-5-3-4-6-18(17)22-24/h3-6,14,16H,2,7-13,15H2,1H3
• InChIKey: XAWSYXOZBYLKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[2-(2H-indazol-2-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[2-(indazol-2-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-(2H-indazol-2-ylacetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.739068
• LogD (pH = 7.4): 2.739083
• Log P: 2.7390833
• 摩尔折射率: 113.0888 cm^3
• 极化性: 40.941242 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5