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

• ChemBase编号: 635003
• 分子式: C28H31F3N4O
• 平均质量: 496.5671496
• 单一同位素质量: 496.24499629
• SMILES: C(C(F)(F)F)(NC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC(C(F)(F)F)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C28H31F3N4O/c29-28(30,31)27(25-13-4-5-17-32-25)34-22-15-18-35(19-16-22)24-12-7-11-23(20-24)33-26(36)14-6-10-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,20,22,27,34H,6,10,14-16,18-19H2,(H,33,36)
• InChIKey: ABQIMZCPDGMQHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4081683
• LogD (pH = 7.4): 5.441128
• Log P: 5.4415603
• 摩尔折射率: 136.5588 cm^3
• 极化性: 51.106403 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.75
• LOG S: -7.5
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9