N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 677870
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CN2C(=O)CCCCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-22-10-12-23(13-11-22)19-16(6-5-8-20-19)14-21-17(25)15-24-9-4-2-3-7-18(24)26/h5-6,8H,2-4,7,9-15H2,1H3,(H,21,25)
• InChIKey: YGZKWZNSTFAYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.283626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5111388
• LogD (pH = 7.4): 0.17518254
• Log P: 0.48434252
• 摩尔折射率: 102.408 cm^3
• 极化性: 38.842392 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.27
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5