2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase编号: 640024
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nc2c(c1C1CCN(CC1)CCOC)CCCCC2)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1c2CCCCCc2nc(c1C#N)N
• InChI: InChI=1S/C19H28N4O/c1-24-12-11-23-9-7-14(8-10-23)18-15-5-3-2-4-6-17(15)22-19(21)16(18)13-20/h14H,2-12H2,1H3,(H2,21,22)
• InChIKey: LHPBQQDBPVNPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21514136
• LogD (pH = 7.4): 1.5786604
• Log P: 2.5890772
• 摩尔折射率: 98.0552 cm^3
• 极化性: 36.869305 Å^3
• 极化表面积: 75.17 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: 3.61
• LOG S: -3.94
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4