1-[(3S)-3-ethylmorpholin-4-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 642081
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1[C@H](COCC1)CC)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-18-15-23-13-12-21(18)19(22)14-20-10-8-17(9-11-20)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t18-/m0/s1
• InChIKey: XSLVRDNQBNPIQI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3S)-3-ethyl-4-[(4-phenylpiperidin-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.013371285
• LogD (pH = 7.4): 1.7464875
• Log P: 2.3003485
• 摩尔折射率: 92.4912 cm^3
• 极化性: 36.162296 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4