N-methyl-1-(2-phenylethyl)-N-[(trimethylpyrazin-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 706707
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1c(c(nc(c1C)C)C)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C22H32N4/c1-17-18(2)24-22(19(3)23-17)16-25(4)21-11-8-13-26(15-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,21H,8,11-16H2,1-4H3
• InChIKey: ZYHLOLBARITBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-[(trimethylpyrazin-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-[(trimethylpyrazin-2-yl)methyl]piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88273925
• LogD (pH = 7.4): 0.6117362
• Log P: 2.4522235
• 摩尔折射率: 108.1371 cm^3
• 极化性: 42.284542 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6