3-(morpholin-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 709597
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2CCOCC2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(7-8-22-13-15-26-16-14-22)24-11-9-23(10-12-24)20-6-5-18-3-1-2-4-19(18)17-20/h1-4,20H,5-17H2
• InChIKey: BUVYESKFXPYCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(morpholin-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 4-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.195662
• LogD (pH = 7.4): 0.9887398
• Log P: 1.7315527
• 摩尔折射率: 104.4607 cm^3
• 极化性: 40.564457 Å^3
• 极化表面积: 36.02 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: 1.95
• LOG S: -3.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4