3-[1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)ethyl]adamantan-1-ol

• ChemBase编号: 695160
• 分子式: C30H46N4O2
• 平均质量: 494.71184
• 单一同位素质量: 494.36207673
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(NC1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C30H46N4O2/c1-3-32-12-14-34(15-13-32)28(35)25-4-6-27(7-5-25)33-10-8-26(9-11-33)31-22(2)29-17-23-16-24(18-29)20-30(36,19-23)21-29/h4-7,22-24,26,31,36H,3,8-21H2,1-2H3
• InChIKey: ZLKKUZIHZIXLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)ethyl]adamantan-1-ol
• IUPAC传统名: 3-[1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)ethyl]adamantan-1-ol
• 别名: 3-{1-[(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)amino]ethyl}-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.744066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1677506
• LogD (pH = 7.4): -0.29550096
• Log P: 2.7542253
• 摩尔折射率: 146.5989 cm^3
• 极化性: 56.687077 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 3.19
• LOG S: -4.76
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5