3-(1-methylpiperidin-2-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 640950
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(c2nc(ccc2)C)CCN(C(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C19H30N4O/c1-16-6-5-8-18(20-16)22-12-14-23(15-13-22)19(24)10-9-17-7-3-4-11-21(17)2/h5-6,8,17H,3-4,7,9-15H2,1-2H3
• InChIKey: WZVCALGGNFZPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.875318
• LogD (pH = 7.4): -0.20580402
• Log P: 1.9907645
• 摩尔折射率: 98.2516 cm^3
• 极化性: 37.55201 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: 1.83
• LOG S: -3.17
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4