2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 330572
• 分子式: C22H41N5O
• 平均质量: 391.59384
• 单一同位素质量: 391.33111096
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C22H41N5O/c1-5-9-26-16-20(19(4)23-26)15-24-12-13-27(22(17-24)8-14-28)21-6-10-25(11-7-21)18(2)3/h16,18,21-22,28H,5-15,17H2,1-4H3
• InChIKey: SSJZAIJQECWXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0485144
• LogD (pH = 7.4): -1.117191
• Log P: 1.4301367
• 摩尔折射率: 128.8647 cm^3
• 极化性: 45.709282 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.57
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5