6-(4-{[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 610676
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C#N)cc2)CCC(NCC(COc2ccc(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(CNC1CCN(CC1)c1ccc(cn1)C#N)O
• InChI: InChI=1S/C21H26N4O3/c1-27-19-3-5-20(6-4-19)28-15-18(26)14-23-17-8-10-25(11-9-17)21-7-2-16(12-22)13-24-21/h2-7,13,17-18,23,26H,8-11,14-15H2,1H3
• InChIKey: WQPIDMGIEYAPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.087867
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3703411
• LogD (pH = 7.4): -0.33771142
• Log P: 1.8139726
• 摩尔折射率: 107.4991 cm^3
• 极化性: 41.34201 Å^3
• 极化表面积: 90.64 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: 2
• Log P: 2.31
• LOG S: -3.22
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 8