2-[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 741752
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H33N5O/c1-16(2)24-9-6-19(7-10-24)26-12-11-25(15-20(26)8-13-27)21-18(14-22)5-4-17(3)23-21/h4-5,16,19-20,27H,6-13,15H2,1-3H3
• InChIKey: JWGGOOYYMQWEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.759889
• LogD (pH = 7.4): -0.6248663
• Log P: 1.5224746
• 摩尔折射率: 110.4528 cm^3
• 极化性: 42.165123 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.06
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5