1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 777804
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)CC1NCCOC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C18H27N3O2/c1-15-3-2-4-16(11-15)13-20-6-8-21(9-7-20)18(22)12-17-14-23-10-5-19-17/h2-4,11,17,19H,5-10,12-14H2,1H3
• InChIKey: MBJIAQANQNIRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8668282
• LogD (pH = 7.4): 0.31791887
• Log P: 1.0888078
• 摩尔折射率: 91.5416 cm^3
• 极化性: 35.842968 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4