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

• ChemBase编号: 344858
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1n(cc(c1)CNC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-2-32-21-23(20-29-32)19-28-24-14-16-31(17-15-24)26-12-7-11-25(18-26)30-27(33)13-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-12,18,20-21,24,28H,2,6,10,13-17,19H2,1H3,(H,30,33)
• InChIKey: DVIRGBGGICPHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0878177
• LogD (pH = 7.4): 2.4315584
• Log P: 4.1953764
• 摩尔折射率: 147.6945 cm^3
• 极化性: 51.4906 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -6.94
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9