1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 374648
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCc2nccnc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-23(15-17-6-3-2-4-7-17)19-8-5-13-24(16-19)20(25)10-9-18-14-21-11-12-22-18/h2-4,6-7,11-12,14,19H,5,8-10,13,15-16H2,1H3
• InChIKey: OYNKTBNTKSKQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: N-benzyl-N-methyl-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.711468
• LogD (pH = 7.4): -0.019320218
• Log P: 1.3432256
• 摩尔折射率: 98.6875 cm^3
• 极化性: 38.552425 Å^3
• 极化表面积: 49.33 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: 1.56
• LOG S: -1.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6