2-methoxy-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 473966
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(N2CCN(Cc3ncccc3C)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H21N5O/c1-14-4-3-6-20-16(14)13-22-8-10-23(11-9-22)17-5-7-21-18(24-2)15(17)12-19/h3-7H,8-11,13H2,1-2H3
• InChIKey: IIAUBGMGJHYDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2458769
• LogD (pH = 7.4): 2.0723536
• Log P: 2.1053133
• 摩尔折射率: 93.8528 cm^3
• 极化性: 35.385303 Å^3
• 极化表面积: 65.28 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: 2.14
• LOG S: -1.34
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 4