1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 530550
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cnccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-21-10-12-22(13-11-21)18(24)7-6-16-4-3-9-23(15-16)19(25)17-5-2-8-20-14-17/h2,5,8,14,16H,3-4,6-7,9-13,15H2,1H3
• InChIKey: VIDOYGFMJBHMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-{3-[1-(3-pyridinylcarbonyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2446212
• LogD (pH = 7.4): 0.16244633
• Log P: 0.32532942
• 摩尔折射率: 97.9196 cm^3
• 极化性: 37.486153 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.27
• LOG S: -0.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4