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

• ChemBase编号: 707457
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H32N2O2/c1-19(2)21-10-12-23(13-11-21)27-24-9-6-16-28(18-24)25(29)22-8-5-7-20(17-22)14-15-26(3,4)30/h5,7-8,10-13,17,19,24,27,30H,6,9,16,18H2,1-4H3
• InChIKey: NDEWEIFZBDJLIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.559472
• LogD (pH = 7.4): 4.6585345
• Log P: 4.659957
• 摩尔折射率: 122.1194 cm^3
• 极化性: 46.549522 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.95
• LOG S: -7.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5