3-[ethyl(oxan-4-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 717816
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C(=O)CCN(CC2CCOCC2)CC)CC(CCC1)C
• Canonical SMILES: CCN(CC1CCOCC1)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C17H32N2O2/c1-3-18(14-16-7-11-21-12-8-16)10-6-17(20)19-9-4-5-15(2)13-19/h15-16H,3-14H2,1-2H3
• InChIKey: ZVQRUNJUDFFVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(oxan-4-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[ethyl(oxan-4-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-ethyl-3-(3-methylpiperidin-1-yl)-3-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9402318
• LogD (pH = 7.4): -1.2581123
• Log P: 1.5395088
• 摩尔折射率: 87.0434 cm^3
• 极化性: 34.008545 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6