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

• ChemBase编号: 739695
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-16(2)17-8-10-18(11-9-17)22-19-6-5-13-23(14-19)21(26)15-24-12-4-3-7-20(24)25/h8-11,16,19,22H,3-7,12-15H2,1-2H3
• InChIKey: NUTIDIBWRPTVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]piperidin-2-one
• IUPAC传统名: 1-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.463617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1270702
• LogD (pH = 7.4): 2.1912184
• Log P: 2.192101
• 摩尔折射率: 105.1406 cm^3
• 极化性: 39.97178 Å^3
• 极化表面积: 52.65 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: 3.8
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4