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

• ChemBase编号: 394692
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O4/c1-14-5-7-15(8-6-14)25-19(9-11-20-12-10-19)18(23)21-13-3-4-16(21)17(22)24-2/h5-8,16,20H,3-4,9-13H2,1-2H3
• InChIKey: IGVIIPDKXVFTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5609252
• 摩尔折射率: 93.5988 cm^3
• 极化性: 36.923992 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6262333
• LogD (pH = 7.4): -0.6154605

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.51
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1