{1-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 505049
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(C(=O)N3CC(CO)CCC3)cc2)CC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C26H39N5O2/c1-4-31-20(3)25(19(2)28-31)16-27-23-11-14-29(15-12-23)24-9-7-22(8-10-24)26(33)30-13-5-6-21(17-30)18-32/h7-10,21,23,27,32H,4-6,11-18H2,1-3H3
• InChIKey: ZPSNZLBUPTUPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {1-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4450445
• LogD (pH = 7.4): -0.16671446
• Log P: 1.6833299
• 摩尔折射率: 145.9641 cm^3
• 极化性: 50.61086 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -5.76
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6