N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-3-carboxamide

• ChemBase编号: 465898
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O2/c27-24-6-1-2-7-25(24)31-16-14-30(15-17-31)20-21-8-10-23(11-9-21)33-18-4-13-29-26(32)22-5-3-12-28-19-22/h1-3,5-12,19H,4,13-18,20H2,(H,29,32)
• InChIKey: FZOQKGYXEMQJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-3-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.846448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.32968
• LogD (pH = 7.4): 3.6796958
• Log P: 3.8175802
• 摩尔折射率: 133.1899 cm^3
• 极化性: 50.66105 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9