2-methyl-1-{4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 376687
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)C(C)C)CCC(N2CCN(c3ncccc3C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCN(CC1)c1ncccc1C)C(C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)19(24)23-9-6-17(7-10-23)21-11-13-22(14-12-21)18-16(3)5-4-8-20-18/h4-5,8,15,17H,6-7,9-14H2,1-3H3
• InChIKey: CBLXXZLLXSVEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(1-isobutyrylpiperidin-4-yl)-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.431601
• LogD (pH = 7.4): 1.671497
• Log P: 2.3158383
• 摩尔折射率: 98.6582 cm^3
• 极化性: 37.55189 Å^3
• 极化表面积: 39.68 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: 2.22
• LOG S: -3.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3