1-(4-methylpiperazin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 396079
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCC2CN(Cc3c4ncccc4ccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H32N4O/c1-25-13-15-27(16-14-25)22(28)10-9-19-5-4-12-26(17-19)18-21-7-2-6-20-8-3-11-24-23(20)21/h2-3,6-8,11,19H,4-5,9-10,12-18H2,1H3
• InChIKey: XRSBENWZTQCRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 8-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5241728
• LogD (pH = 7.4): 0.34602046
• Log P: 2.344061
• 摩尔折射率: 113.6687 cm^3
• 极化性: 45.57389 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.63
• LOG S: -1.59
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5