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

• ChemBase编号: 610323
• 分子式: C31H41N3O2
• 平均质量: 487.67614
• 单一同位素质量: 487.31987757
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O)CCCc1ccccc1
• InChI: InChI=1S/C31H41N3O2/c35-29(11-4-8-22-6-2-1-3-7-22)32-27-9-5-10-28(18-27)34-14-12-26(13-15-34)33-30-24-16-23-17-25(30)21-31(36,19-23)20-24/h1-3,5-7,9-10,18,23-26,30,33,36H,4,8,11-17,19-21H2,(H,32,35)
• InChIKey: JDJAOEDHBBOTEH-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)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-(3-{4-[(5-hydroxy-2-adamantyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.017042
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3063762
• LogD (pH = 7.4): 1.5637265
• Log P: 4.5468307
• 摩尔折射率: 146.5622 cm^3
• 极化性: 56.496227 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.73
• LOG S: -7.08
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8