1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 693650
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O2S/c1-17-4-9-22(29-17)16-26-13-10-18(11-14-26)23(27)25-19-5-7-20(8-6-19)28-21-3-2-12-24-15-21/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: PNJHAAQLPRCKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-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): 1.0076541
• LogD (pH = 7.4): 2.640534
• Log P: 4.263412
• 摩尔折射率: 117.29 cm^3
• 极化性: 44.645405 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: 3.75
• LOG S: -4.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6