1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 338067
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1(nccc1)CCN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)CCn1cccn1
• InChI: InChI=1S/C22H34N4O3/c1-2-24(13-14-26-10-4-9-23-26)16-19-5-3-6-22(15-19)29-18-21(28)17-25-11-7-20(27)8-12-25/h3-6,9-10,15,20-21,27-28H,2,7-8,11-14,16-18H2,1H3
• InChIKey: CRGQTWBWYHQYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5862093
• LogD (pH = 7.4): -1.0760883
• Log P: 1.0497293
• 摩尔折射率: 126.5108 cm^3
• 极化性: 44.8266 Å^3
• 极化表面积: 73.99 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: 7
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.14
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 10