2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 329741
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-25(17-19-5-4-10-24-16-19)18-23(28)27-13-11-26(12-14-27)22-9-8-20-6-2-3-7-21(20)15-22/h2-7,10,16,22H,8-9,11-15,17-18H2,1H3
• InChIKey: WRWAKUMIYMABON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: N-methyl-2-oxo-N-(3-pyridinylmethyl)-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0367225
• LogD (pH = 7.4): 1.628921
• Log P: 2.2198412
• 摩尔折射率: 113.1425 cm^3
• 极化性: 43.782696 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: 2.77
• LOG S: -3.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5