N-benzyl-2-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 844186
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCCc1cnccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c33-28(31-22-25-6-2-1-3-7-25)20-23-10-12-27(13-11-23)32-18-14-26(15-19-32)30-17-5-9-24-8-4-16-29-21-24/h1-4,6-8,10-13,16,21,26,30H,5,9,14-15,17-20,22H2,(H,31,33)
• InChIKey: UMRRRXNCRAMTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25369692
• LogD (pH = 7.4): 1.0435283
• Log P: 3.7440333
• 摩尔折射率: 135.0938 cm^3
• 极化性: 51.977783 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: 3.21
• LOG S: -5.98
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10