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

• ChemBase编号: 822583
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCC(CC2)Oc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)Oc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-31(13-4-9-25-7-2-1-3-8-25)33-26-10-5-11-28(23-26)35-19-14-27(15-20-35)34-21-16-29(17-22-34)37-30-12-6-18-32-24-30/h1-3,5-8,10-12,18,23-24,27,29H,4,9,13-17,19-22H2,(H,33,36)
• InChIKey: MPSMJHFYUYKXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-(3-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]piperidin-1-yl}phenyl)butanamide
• IUPAC传统名: 4-phenyl-N-(3-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]piperidin-1-yl}phenyl)butanamide
• 别名: 4-phenyl-N-{3-[4-(3-pyridinyloxy)-1,4'-bipiperidin-1'-yl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.105554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2299776
• LogD (pH = 7.4): 2.8343353
• Log P: 4.5038223
• 摩尔折射率: 150.5519 cm^3
• 极化性: 57.503098 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -7.29
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9