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

• ChemBase编号: 577628
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-15-7-3-4-9-18(15)26-16-10-13-21(14-11-16)19(23)17-8-5-6-12-22(17)20(24)25-2/h3-4,7,9,16-17H,5-6,8,10-14H2,1-2H3
• InChIKey: RGXWFDPHPNTOSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.98661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3827028
• LogD (pH = 7.4): 2.3827028
• Log P: 2.3827028
• 摩尔折射率: 98.4958 cm^3
• 极化性: 38.380276 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4