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

• ChemBase编号: 424616
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: C(=O)(C1CN(Cc2ccc(C#C)cc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H25N3O2/c1-2-20-11-13-21(14-12-20)18-29-16-6-7-22(19-29)26(30)28-24-9-3-4-10-25(24)31-23-8-5-15-27-17-23/h1,3-5,8-15,17,22H,6-7,16,18-19H2,(H,28,30)
• InChIKey: MZQKNVLSCPHADL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90311706
• LogD (pH = 7.4): 2.6374333
• Log P: 4.0114126
• 摩尔折射率: 120.3621 cm^3
• 极化性: 46.827045 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7