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

• ChemBase编号: 826680
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1c(c(nc(c1C)C)C)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H29N5O2/c1-17-18(2)28-24(19(3)27-17)16-30-13-10-20(11-14-30)25(31)29-21-6-8-22(9-7-21)32-23-5-4-12-26-15-23/h4-9,12,15,20H,10-11,13-14,16H2,1-3H3,(H,29,31)
• InChIKey: TWBNWGXOPCMQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3-pyridinyloxy)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12841819
• LogD (pH = 7.4): 1.4775038
• Log P: 1.7449074
• 摩尔折射率: 124.2823 cm^3
• 极化性: 47.736317 Å^3
• 极化表面积: 80.24 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: 2.55
• LOG S: -4.6
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6