4-phenyl-N-[3-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]butanamide

• ChemBase编号: 542336
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(CC1)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c33-28(13-4-9-23-7-2-1-3-8-23)31-26-11-5-12-27(21-26)32-19-15-25(16-20-32)30-18-14-24-10-6-17-29-22-24/h1-3,5-8,10-12,17,21-22,25,30H,4,9,13-16,18-20H2,(H,31,33)
• InChIKey: IRURQEZUNAIMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[3-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]butanamide
• IUPAC传统名: 4-phenyl-N-[3-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]butanamide
• 别名: 4-phenyl-N-[3-(4-{[2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.105583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2553287
• LogD (pH = 7.4): 1.9753709
• Log P: 4.481697
• 摩尔折射率: 136.6406 cm^3
• 极化性: 51.96961 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.75
• LOG S: -6.64
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10