1-[2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 336920
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(CC2)NCCC2(O)CCCC2)cc1
• Canonical SMILES: OC1(CCNC2CCN(CC2)c2ccc(cc2)n2nc(cc2C)C)CCCC1
• InChI: InChI=1S/C23H34N4O/c1-18-17-19(2)27(25-18)22-7-5-21(6-8-22)26-15-9-20(10-16-26)24-14-13-23(28)11-3-4-12-23/h5-8,17,20,24,28H,3-4,9-16H2,1-2H3
• InChIKey: MVZBMCLLIDLAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]cyclopentan-1-ol
• 别名: 1-[2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinyl}amino)ethyl]cyclopentanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.18925057
• Log P: 2.790126
• 摩尔折射率: 116.2064 cm^3
• 极化性: 44.86958 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.742173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5791462

Provided by Chembridge

• Log P: 3.79
• LOG S: -4.22
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2