3-methoxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 819381
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CCOC)cccn1
• Canonical SMILES: COCCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-26-14-7-18(25)22-15-16-5-4-9-21-19(16)24-12-10-23(11-13-24)17-6-2-3-8-20-17/h2-6,8-9H,7,10-15H2,1H3,(H,22,25)
• InChIKey: BHGVZSVYGVHFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-methoxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• 别名: 3-methoxy-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.126549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.033797823
• LogD (pH = 7.4): 1.5156499
• Log P: 1.5806059
• 摩尔折射率: 102.4184 cm^3
• 极化性: 38.153828 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.06
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6