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

• ChemBase编号: 451468
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C22H33NO3/c1-2-25-21(24)22(18-20-10-6-7-17-26-20)12-15-23(16-13-22)14-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3
• InChIKey: XONWACXKRVAXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-phenylethyl)-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): 0.93904406
• LogD (pH = 7.4): 2.6692057
• Log P: 3.8962805
• 摩尔折射率: 104.8494 cm^3
• 极化性: 41.244648 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6