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

• ChemBase编号: 441466
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c4c(ccc3)cccc4)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H31N3O2/c1-2-28-23(27)26-15-13-25(14-16-26)21-10-6-12-24(18-21)17-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,21H,2,6,10,12-18H2,1H3
• InChIKey: JODGLUPQQWBXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1-naphthylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017147545
• LogD (pH = 7.4): 1.1392518
• Log P: 3.4384415
• 摩尔折射率: 112.9747 cm^3
• 极化性: 45.3031 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 4.89
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3