N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 381044
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-18-27-22(17-32-18)25(31)29-14-11-20(12-15-29)23(16-19-8-4-3-5-9-19)28(2)24(30)21-10-6-7-13-26-21/h3-10,13,17,20,23H,11-12,14-16H2,1-2H3
• InChIKey: XSRPWMGAQHZKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2484825
• LogD (pH = 7.4): 3.2485008
• Log P: 3.248501
• 摩尔折射率: 125.9266 cm^3
• 极化性: 47.848774 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.7
• LOG S: -5.31
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6