3-phenyl-N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}propanamide

• ChemBase编号: 488905
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)CCc1ccccc1
• InChI: InChI=1S/C30H33N5O/c36-30(15-10-24-6-2-1-3-7-24)33-27-11-13-28(14-12-27)34-20-16-26(17-21-34)31-23-25-8-4-9-29(22-25)35-19-5-18-32-35/h1-9,11-14,18-19,22,26,31H,10,15-17,20-21,23H2,(H,33,36)
• InChIKey: NLTXHLJEBJOXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}propanamide
• IUPAC传统名: 3-phenyl-N-{4-[4-({[3-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}propanamide
• 别名: 3-phenyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)benzyl]amino}-1-piperidinyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.835085
• LogD (pH = 7.4): 2.6452832
• Log P: 5.0519586
• 摩尔折射率: 147.8032 cm^3
• 极化性: 56.350582 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.86
• LOG S: -7.76
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9