4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 382761
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O)NCc1cccnc1
• InChI: InChI=1S/C28H36N4O2/c33-27(30-18-19-2-1-9-29-17-19)21-3-5-25(6-4-21)32-10-7-24(8-11-32)31-26-22-12-20-13-23(26)16-28(34,14-20)15-22/h1-6,9,17,20,22-24,26,31,34H,7-8,10-16,18H2,(H,30,33)
• InChIKey: YVNVLRTXZCYQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-{4-[(5-hydroxy-2-adamantyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.693852
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1438203
• LogD (pH = 7.4): -0.81732976
• Log P: 2.1667602
• 摩尔折射率: 134.2061 cm^3
• 极化性: 51.687595 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.62
• LOG S: -5.71
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6