3-(1-methylpiperidin-3-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 717236
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H30N4O/c1-16-14-20-8-7-18(16)22-10-12-23(13-11-22)19(24)6-5-17-4-3-9-21(2)15-17/h7-8,14,17H,3-6,9-13,15H2,1-2H3
• InChIKey: PAWQKAOFBAYAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5793226
• LogD (pH = 7.4): -0.96864957
• Log P: 1.6488023
• 摩尔折射率: 98.5176 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.0
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4