methyl 1-(3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate

• ChemBase编号: 578280
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: n1[nH]c2c(c1CNCc1ccc(OCC(CN3CCC(C(=O)OC)CC3)O)cc1)CCC2
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1n[nH]c2c1CCC2)O
• InChI: InChI=1S/C24H34N4O4/c1-31-24(30)18-9-11-28(12-10-18)15-19(29)16-32-20-7-5-17(6-8-20)13-25-14-23-21-3-2-4-22(21)26-27-23/h5-8,18-19,25,29H,2-4,9-16H2,1H3,(H,26,27)
• InChIKey: JNCVODODFIYHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.059634
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7109504
• LogD (pH = 7.4): 0.7363906
• Log P: 1.8631458
• 摩尔折射率: 123.5923 cm^3
• 极化性: 47.855534 Å^3
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.9
• LOG S: -3.83
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 10