ethyl 4-[3-(piperidin-4-ylmethyl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 608026
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-20(25)23-12-10-22(11-13-23)19(24)18-5-3-4-17(15-18)14-16-6-8-21-9-7-16/h3-5,15-16,21H,2,6-14H2,1H3
• InChIKey: NHMQXBSVPWKGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(piperidin-4-ylmethyl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(piperidin-4-ylmethyl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(4-piperidinylmethyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3605815
• LogD (pH = 7.4): -0.90367156
• Log P: 1.8709848
• 摩尔折射率: 101.6453 cm^3
• 极化性: 38.998295 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5