ethyl 1-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 464993
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C25H33NO3/c1-2-28-24(27)25(18-22-11-5-6-17-29-22)13-15-26(16-14-25)19-21-10-7-9-20-8-3-4-12-23(20)21/h3-4,7-10,12,22H,2,5-6,11,13-19H2,1H3
• InChIKey: HNGZNRFAIQEIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-naphthylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4827622
• LogD (pH = 7.4): 3.1422465
• Log P: 4.597096
• 摩尔折射率: 116.5446 cm^3
• 极化性: 47.015903 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.04
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5