N,N-dimethyl-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyrazin-2-amine

• ChemBase编号: 611006
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(c(nccn1)N(C)C)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C17H29N5/c1-20(2)16-17(19-9-8-18-16)22-12-6-15(7-13-22)14-4-10-21(3)11-5-14/h8-9,14-15H,4-7,10-13H2,1-3H3
• InChIKey: OKAHKMFFJDPAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyrazin-2-amine
• 别名: N,N-dimethyl-3-(1'-methyl-4,4'-bipiperidin-1-yl)-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2426322
• LogD (pH = 7.4): 0.23514414
• Log P: 2.0549805
• 摩尔折射率: 93.5935 cm^3
• 极化性: 34.825188 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.78
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3