5-phenyl-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]pentanamide

• ChemBase编号: 438472
• 分子式: C30H38N4O
• 平均质量: 470.64892
• 单一同位素质量: 470.30456186
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1)CCCCc1ccccc1
• InChI: InChI=1S/C30H38N4O/c35-30(13-5-4-10-25-8-2-1-3-9-25)33-28-14-16-29(17-15-28)34-22-18-27(19-23-34)32-21-7-12-26-11-6-20-31-24-26/h1-3,6,8-9,11,14-17,20,24,27,32H,4-5,7,10,12-13,18-19,21-23H2,(H,33,35)
• InChIKey: KTVWMZLFVLJUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]pentanamide
• IUPAC传统名: 5-phenyl-N-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]pentanamide
• 别名: 5-phenyl-N-[4-(4-{[3-(3-pyridinyl)propyl]amino}-1-piperidinyl)phenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 15.799846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8847009
• LogD (pH = 7.4): 2.6703835
• Log P: 5.370835
• 摩尔折射率: 145.8426 cm^3
• 极化性: 55.582783 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.26
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 12