2-(1-ethylpiperidin-4-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 332833
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H30N4O/c1-3-21-8-5-17(6-9-21)14-19(24)23-12-10-22(11-13-23)18-4-7-20-15-16(18)2/h4,7,15,17H,3,5-6,8-14H2,1-2H3
• InChIKey: FVHSVFZCTGUYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.725764
• LogD (pH = 7.4): -1.0938995
• Log P: 1.4830878
• 摩尔折射率: 98.7422 cm^3
• 极化性: 37.547554 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4