2-{4-[(2-phenoxyethyl)amino]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase编号: 603554
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)NCCOc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCOc1ccccc1
• InChI: InChI=1S/C19H22N4O/c20-15-16-6-9-22-19(14-16)23-11-7-17(8-12-23)21-10-13-24-18-4-2-1-3-5-18/h1-6,9,14,17,21H,7-8,10-13H2
• InChIKey: VPBNZJZODNRACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenoxyethyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[(2-phenoxyethyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[(2-phenoxyethyl)amino]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5797949
• LogD (pH = 7.4): 0.46654633
• Log P: 2.6019788
• 摩尔折射率: 95.0734 cm^3
• 极化性: 36.364735 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.77
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 6