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

• ChemBase编号: 838466
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(N2CC(CN3CCCCC3)CCC2)c(nccn1)N(C)C
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C17H29N5/c1-20(2)16-17(19-9-8-18-16)22-12-6-7-15(14-22)13-21-10-4-3-5-11-21/h8-9,15H,3-7,10-14H2,1-2H3
• InChIKey: OQOSJPFAZFPJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrazin-2-amine
• 别名: N,N-dimethyl-3-[3-(1-piperidinylmethyl)-1-piperidinyl]-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0779657
• LogD (pH = 7.4): 0.1590698
• Log P: 2.3222334
• 摩尔折射率: 93.5407 cm^3
• 极化性: 34.82518 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.98
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4