6-(4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 832611
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)24-9-10-26-17(14-24)11-19(25)23-7-5-22(6-8-23)18-4-3-16(12-20)13-21-18/h3-4,13,15,17H,5-11,14H2,1-2H3
• InChIKey: HNMYOZPETFDDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[2-(4-isopropylmorpholin-2-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(4-isopropylmorpholin-2-yl)acetyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.82657164
• LogD (pH = 7.4): 0.79661727
• Log P: 1.1313457
• 摩尔折射率: 100.7266 cm^3
• 极化性: 38.32208 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4