4-(2,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propyl)morpholine

• ChemBase编号: 702548
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(Cc2ncccc2C)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H34N4O/c1-18-5-4-6-21-19(18)15-22-7-9-23(10-8-22)16-20(2,3)17-24-11-13-25-14-12-24/h4-6H,7-17H2,1-3H3
• InChIKey: MFBSVLHKHJKSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propyl)morpholine
• IUPAC传统名: 4-(2,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propyl)morpholine
• 别名: 4-(2,2-dimethyl-3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7104713
• LogD (pH = 7.4): 0.968749
• Log P: 1.970762
• 摩尔折射率: 103.7312 cm^3
• 极化性: 40.802372 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: 0.1
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6