N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 621279
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O3/c30-22-5-3-14-28(19-22)17-13-27-25(31)20-6-8-23(9-7-20)32-24-10-15-29(16-11-24)18-21-4-1-2-12-26-21/h1-2,4,6-9,12,22,24,30H,3,5,10-11,13-19H2,(H,27,31)
• InChIKey: JGSDATWOWVEXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.658157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6386724
• LogD (pH = 7.4): 0.55687594
• Log P: 1.2990767
• 摩尔折射率: 125.4035 cm^3
• 极化性: 48.68367 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8