methyl 2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 787529
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)N2CCN(CC2)CCOc2ccccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29N3O4/c1-26-20(25)23-10-6-5-9-18(23)19(24)22-13-11-21(12-14-22)15-16-27-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3
• InChIKey: MQEWVCWXVVAOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.96232
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5259573
• LogD (pH = 7.4): 1.6364471
• Log P: 1.7082393
• 摩尔折射率: 102.0727 cm^3
• 极化性: 39.984146 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6