N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 361895
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)(N2CCCC2)CCCCC1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-18-9-10-20(17-25-18)29-21-19(8-7-13-24-21)16-26-22(28)23(11-3-2-4-12-23)27-14-5-6-15-27/h7-10,13,17H,2-6,11-12,14-16H2,1H3,(H,26,28)
• InChIKey: FBFVHBNAOZFZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1-(1-pyrrolidinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.783686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23223588
• LogD (pH = 7.4): 1.5523139
• Log P: 3.0333445
• 摩尔折射率: 112.8312 cm^3
• 极化性: 43.999783 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6