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

• ChemBase编号: 382207
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: n1[nH]c(c(c1C)CCNC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCc1c(C)n[nH]c1C)CCCc1ccccc1
• InChI: InChI=1S/C28H37N5O/c1-21-27(22(2)32-31-21)14-17-29-24-15-18-33(19-16-24)26-12-7-11-25(20-26)30-28(34)13-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-12,20,24,29H,6,10,13-19H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: QZWICRXUGDXBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.102695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1113737
• LogD (pH = 7.4): 1.8217642
• Log P: 4.334485
• 摩尔折射率: 142.2261 cm^3
• 极化性: 53.179066 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.56
• LOG S: -7.01
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10