methyl 4-[(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 439471
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(C(=O)OC)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H34N4O3/c1-33-26(32)23-10-7-22(8-11-23)20-28-14-4-5-21(19-28)9-12-25(31)30-17-15-29(16-18-30)24-6-2-3-13-27-24/h2-3,6-8,10-11,13,21H,4-5,9,12,14-20H2,1H3
• InChIKey: HYILJRRKZYGXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40370917
• LogD (pH = 7.4): 2.1389294
• Log P: 3.4577885
• 摩尔折射率: 130.4278 cm^3
• 极化性: 49.796955 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7