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

• ChemBase编号: 786810
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C26H29ClN4O2/c27-21-4-1-3-20(17-21)18-26(32)30-23-6-8-24(9-7-23)31-14-10-22(11-15-31)29-13-16-33-25-5-2-12-28-19-25/h1-9,12,17,19,22,29H,10-11,13-16,18H2,(H,30,32)
• InChIKey: TYSATXDVDXDXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5865255
• LogD (pH = 7.4): 1.7341436
• Log P: 3.82752
• 摩尔折射率: 133.428 cm^3
• 极化性: 50.86221 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 4.02
• LOG S: -6.23
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9