N-(3-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 718809
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C25H35N3O2/c29-24(17-4-5-17)27-21-2-1-3-22(12-21)28-8-6-20(7-9-28)26-23-18-10-16-11-19(23)15-25(30,13-16)14-18/h1-3,12,16-20,23,26,30H,4-11,13-15H2,(H,27,29)
• InChIKey: JZZOUWJLDRPXNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6372967
• LogD (pH = 7.4): -0.37995294
• Log P: 2.60315
• 摩尔折射率: 120.0375 cm^3
• 极化性: 46.15632 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -5.17
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5