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

• ChemBase编号: 776138
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cc2cscc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C26H29N3O2S/c1-28(26(31)23-9-5-6-13-27-23)24(17-20-7-3-2-4-8-20)22-10-14-29(15-11-22)25(30)18-21-12-16-32-19-21/h2-9,12-13,16,19,22,24H,10-11,14-15,17-18H2,1H3
• InChIKey: BFZLMEFBQNCENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(3-thienylacetyl)-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): 3.841385
• LogD (pH = 7.4): 3.8414004
• Log P: 3.8414006
• 摩尔折射率: 127.8067 cm^3
• 极化性: 48.99812 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.99
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7