ethyl 1-[2-(1H-indazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 660798
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1ncc2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-3-32-24(30)25(15-19-8-6-10-21(14-19)31-2)12-7-13-27(18-25)23(29)17-28-22-11-5-4-9-20(22)16-26-28/h4-6,8-11,14,16H,3,7,12-13,15,17-18H2,1-2H3
• InChIKey: WVYQZGRNPXLKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-indazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(indazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1H-indazol-1-ylacetyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2468011
• LogD (pH = 7.4): 3.2468123
• Log P: 3.2468123
• 摩尔折射率: 132.3951 cm^3
• 极化性: 48.249577 Å^3
• 极化表面积: 73.66 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: 4.65
• LOG S: -4.79
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5