3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 399574
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H30N4O/c1-16-15-18(8-9-20-16)22-11-13-23(14-12-22)19(24)7-6-17-5-3-4-10-21(17)2/h8-9,15,17H,3-7,10-14H2,1-2H3
• InChIKey: DXZKYFMSQWUXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(2-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): -3.4071736
• LogD (pH = 7.4): -1.8456588
• Log P: 1.396307
• 摩尔折射率: 97.9381 cm^3
• 极化性: 37.54761 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: 1.76
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4