ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 653608
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)OCC)(CN(Cc2nc(ccc2)C)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-3-27-22(26)23(14-16-28-21-11-5-4-6-12-21)13-8-15-25(18-23)17-20-10-7-9-19(2)24-20/h4-7,9-12H,3,8,13-18H2,1-2H3
• InChIKey: YREGRQUIFHTJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3241099
• LogD (pH = 7.4): 3.0389004
• Log P: 3.5395882
• 摩尔折射率: 109.5493 cm^3
• 极化性: 43.28571 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.74
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7