N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 585046
• 分子式: C29H39N5O
• 平均质量: 473.65286
• 单一同位素质量: 473.31546089
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C)CCCCc1ccccc1
• InChI: InChI=1S/C29H39N5O/c1-23-22-24(2)34(32-23)21-18-30-26-16-19-33(20-17-26)28-14-12-27(13-15-28)31-29(35)11-7-6-10-25-8-4-3-5-9-25/h3-5,8-9,12-15,22,26,30H,6-7,10-11,16-21H2,1-2H3,(H,31,35)
• InChIKey: DMOJGLUHBZHEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4755657
• LogD (pH = 7.4): 2.321459
• Log P: 4.6913166
• 摩尔折射率: 156.7645 cm^3
• 极化性: 54.943474 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -7.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 11