1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 440984
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCN1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22(15-11-19-8-3-2-4-9-19)20-10-7-13-23(18-20)21(25)12-16-24-14-5-6-17-26-24/h2-4,8-9,20H,5-7,10-18H2,1H3
• InChIKey: JDPVHJUEHLBUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-methyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1275791
• LogD (pH = 7.4): 0.47743988
• Log P: 2.061781
• 摩尔折射率: 105.4788 cm^3
• 极化性: 41.37503 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7