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

• ChemBase编号: 751878
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(c2nccc(C#N)c2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCC1CCCO1
• InChI: InChI=1S/C16H22N4O/c17-11-13-3-6-18-16(10-13)20-7-4-14(5-8-20)19-12-15-2-1-9-21-15/h3,6,10,14-15,19H,1-2,4-5,7-9,12H2
• InChIKey: HRQJWLYJPDGWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[(tetrahydrofuran-2-ylmethyl)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): -1.8376509
• LogD (pH = 7.4): -1.0673444
• Log P: 1.3765181
• 摩尔折射率: 82.7759 cm^3
• 极化性: 31.576712 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.88
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 4