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

• ChemBase编号: 596699
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CC(N2CCOCC2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-16(23-10-12-26-13-11-23)14-18(25)21-15-17-4-3-5-20-19(17)24-8-6-22(2)7-9-24/h3-5,16H,6-15H2,1-2H3,(H,21,25)
• InChIKey: UVWIAKMCMKLKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.594894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4182794
• LogD (pH = 7.4): -0.09783782
• Log P: 0.5763952
• 摩尔折射率: 104.2322 cm^3
• 极化性: 39.84569 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.74
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6