1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 676785
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nccn1C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-26-14-12-24-21(26)16-27-13-3-2-6-20(27)22(28)25-17-7-9-18(10-8-17)29-19-5-4-11-23-15-19/h4-5,7-12,14-15,20H,2-3,6,13,16H2,1H3,(H,25,28)
• InChIKey: HDMOOTVQOZMNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.690753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5548724
• LogD (pH = 7.4): 2.321341
• Log P: 2.3502374
• 摩尔折射率: 112.1123 cm^3
• 极化性: 42.80902 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6