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

• ChemBase编号: 727313
• 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)c2ccncc2)CC1
• Canonical SMILES: O=C(c1ccncc1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O2/c27-24-4-1-2-5-25(24)31-17-15-30(16-18-31)20-21-6-8-23(9-7-21)33-19-3-12-29-26(32)22-10-13-28-14-11-22/h1-2,4-11,13-14H,3,12,15-20H2,(H,29,32)
• InChIKey: STZDHZUUJYCGQA-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-4-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.173516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3316202
• LogD (pH = 7.4): 3.6797204
• Log P: 3.8175802
• 摩尔折射率: 133.1899 cm^3
• 极化性: 50.660378 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: -5.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9