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

• ChemBase编号: 567099
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCN1CCOCC1
• InChI: InChI=1S/C17H25N5O/c18-14-15-1-4-20-17(13-15)22-6-2-16(3-7-22)19-5-8-21-9-11-23-12-10-21/h1,4,13,16,19H,2-3,5-12H2
• InChIKey: UTMJVOVYAYDGJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.94524 Å^3
• 极化表面积: 64.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4959383
• LogD (pH = 7.4): -1.7497437
• Log P: 0.7580732
• 摩尔折射率: 91.6148 cm^3

Provided by Chembridge

• 极化表面积: 64.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.88