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

• ChemBase编号: 426850
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c32-27(30-20-23-5-2-1-3-6-23)19-22-8-10-25(11-9-22)31-16-12-24(13-17-31)29-15-18-33-26-7-4-14-28-21-26/h1-11,14,21,24,29H,12-13,15-20H2,(H,30,32)
• InChIKey: PSZBPNYNBDAPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31499934
• LogD (pH = 7.4): 0.8369455
• Log P: 2.9303799
• 摩尔折射率: 131.6774 cm^3
• 极化性: 50.86666 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.24
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10