1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 398295
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(c3c(cncc3)C)CC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N4O2/c1-15-14-21-7-4-18(15)22-10-12-24(13-11-22)20(26)17-5-8-23(9-6-17)19(25)16-2-3-16/h4,7,14,16-17H,2-3,5-6,8-13H2,1H3
• InChIKey: ODIQOGDCXIDTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-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): -0.040075883
• LogD (pH = 7.4): 0.021533858
• Log P: 0.94436896
• 摩尔折射率: 101.0889 cm^3
• 极化性: 38.353012 Å^3
• 极化表面积: 56.75 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: 0.77
• LOG S: -2.46
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3