N-[4-(4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 423004
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: n1n(cc(c1)CNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H37N5O/c1-2-33-22-24(21-30-33)20-29-25-16-18-32(19-17-25)27-14-12-26(13-15-27)31-28(34)11-7-6-10-23-8-4-3-5-9-23/h3-5,8-9,12-15,21-22,25,29H,2,6-7,10-11,16-20H2,1H3,(H,31,34)
• InChIKey: JOPSSCCVVOUJMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5291966
• LogD (pH = 7.4): 2.8760834
• Log P: 4.639945
• 摩尔折射率: 152.2955 cm^3
• 极化性: 53.257065 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: 4.36
• LOG S: -7.35
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10