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

• ChemBase编号: 525464
• 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(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C21H33N3O2/c1-17(2)18-7-9-19(10-8-18)22-20-6-5-12-23(16-20)21(25)11-14-24-13-3-4-15-26-24/h7-10,17,20,22H,3-6,11-16H2,1-2H3
• InChIKey: CINAKCHBEMOXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-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): 2.4885519
• LogD (pH = 7.4): 2.548688
• Log P: 2.5495102
• 摩尔折射率: 106.5657 cm^3
• 极化性: 40.983578 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.8
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5