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

• ChemBase编号: 589687
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: N1(CC(Nc2ccc(cc2)C(C)C)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H32N2O/c1-20(2)23-12-14-24(15-13-23)26-25-7-5-16-27(19-25)18-22-10-8-21(9-11-22)6-3-4-17-28/h8-15,20,25-26,28H,4-5,7,16-19H2,1-2H3
• InChIKey: CCQRPIOCKSGZNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7788216
• LogD (pH = 7.4): 3.4375057
• Log P: 4.8948708
• 摩尔折射率: 117.4883 cm^3
• 极化性: 45.285397 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.95
• LOG S: -5.84
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7