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

• ChemBase编号: 621086
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-19-4-2-5-20(16-19)18-28-14-11-21(12-15-28)25(29)27-22-7-9-23(10-8-22)30-24-6-3-13-26-17-24/h2-10,13,16-17,21H,11-12,14-15,18H2,1H3,(H,27,29)
• InChIKey: BKPYDXZRLYIOSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9628107
• LogD (pH = 7.4): 2.5961466
• Log P: 4.2180915
• 摩尔折射率: 120.385 cm^3
• 极化性: 46.015087 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: 4.11
• LOG S: -4.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6