N-methyl-N-(2-phenyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 584999
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCc2sccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C27H31N3O2S/c1-29(27(32)24-11-5-6-16-28-24)25(20-21-8-3-2-4-9-21)22-14-17-30(18-15-22)26(31)13-12-23-10-7-19-33-23/h2-11,16,19,22,25H,12-15,17-18,20H2,1H3
• InChIKey: XZKKADJXEWERIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[3-(2-thienyl)propanoyl]-4-piperidinyl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4183927
• LogD (pH = 7.4): 4.4184084
• Log P: 4.4184084
• 摩尔折射率: 132.3458 cm^3
• 极化性: 50.84199 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8