1-[2-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 741907
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(nccc1)CCN(Cc1c(OCC(CN2CCCCC2)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1OCC(CN1CCCCC1)O)CCn1cccn1
• InChI: InChI=1S/C22H34N4O2/c1-2-24(15-16-26-14-8-11-23-26)17-20-9-4-5-10-22(20)28-19-21(27)18-25-12-6-3-7-13-25/h4-5,8-11,14,21,27H,2-3,6-7,12-13,15-19H2,1H3
• InChIKey: OAQNLIFMCUOIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9760356
• LogD (pH = 7.4): 0.46055147
• Log P: 2.582036
• 摩尔折射率: 124.9285 cm^3
• 极化性: 44.21058 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 3.31
• LOG S: -2.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10