N-methyl-N-(1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 336155
• 分子式: C28H31N3O2S
• 平均质量: 473.62964
• 单一同位素质量: 473.21369825
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(SC)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H31N3O2S/c1-30(28(33)25-10-6-7-17-29-25)26(20-21-8-4-3-5-9-21)22-15-18-31(19-16-22)27(32)23-11-13-24(34-2)14-12-23/h3-14,17,22,26H,15-16,18-20H2,1-2H3
• InChIKey: PANBYJIDXJKHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[4-(methylthio)benzoyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7089944
• LogD (pH = 7.4): 4.70901
• Log P: 4.70901
• 摩尔折射率: 139.4084 cm^3
• 极化性: 53.18189 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: 3.14
• LOG S: -6.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6