1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 717129
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O2/c1-16-7-8-18(14-17(16)2)21-19-6-5-10-22(15-19)20(24)9-12-23-11-3-4-13-25-23/h7-8,14,19,21H,3-6,9-13,15H2,1-2H3
• InChIKey: DRYXTUOOCFDLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.238902
• LogD (pH = 7.4): 2.3300498
• Log P: 2.331344
• 摩尔折射率: 102.4573 cm^3
• 极化性: 39.065 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5