N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide

• ChemBase编号: 433337
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(NCC(Oc1ccc(CN(C2CCCCC2)C)cc1)C)c1ccncc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C1CCCCC1)C)CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H31N3O2/c1-18(16-25-23(27)20-12-14-24-15-13-20)28-22-10-8-19(9-11-22)17-26(2)21-6-4-3-5-7-21/h8-15,18,21H,3-7,16-17H2,1-2H3,(H,25,27)
• InChIKey: HMVHUENKPHXZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• 别名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.138749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18408316
• LogD (pH = 7.4): 1.2157805
• Log P: 3.6311817
• 摩尔折射率: 112.4041 cm^3
• 极化性: 43.589542 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8