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

• ChemBase编号: 338274
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccccn1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H34N4O2/c1-22-8-5-12-27(23(22)2)32-17-15-31(16-18-32)21-24-9-6-10-25(20-24)34-19-7-14-30-28(33)26-11-3-4-13-29-26/h3-6,8-13,20H,7,14-19,21H2,1-2H3,(H,30,33)
• InChIKey: RVHNRWPTWXORPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5833845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4125035
• LogD (pH = 7.4): 4.1271205
• Log P: 4.626229
• 摩尔折射率: 138.0955 cm^3
• 极化性: 52.34007 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: 4.95
• LOG S: -6.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9