2-methyl-4-[5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)furan-2-yl]but-3-yn-2-ol

• ChemBase编号: 654828
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H30N2O3/c1-17(2)18-7-9-19(10-8-18)25-20-6-5-15-26(16-20)23(27)22-12-11-21(29-22)13-14-24(3,4)28/h7-12,17,20,25,28H,5-6,15-16H2,1-4H3
• InChIKey: TWHNGAPRUWIPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)furan-2-yl]but-3-yn-2-ol
• IUPAC传统名: 4-(5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-2-furyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.539729
• LogD (pH = 7.4): 3.6387825
• Log P: 3.6402047
• 摩尔折射率: 114.3878 cm^3
• 极化性: 43.415535 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 3.13
• LOG S: -7.32
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5