2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 526275
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c1(nc(sc1)C)C(=O)NCCCOc1ccc(CN2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H29N3O2S/c1-20-28-25(19-32-20)26(30)27-14-5-17-31-24-10-8-21(9-11-24)18-29-15-12-23(13-16-29)22-6-3-2-4-7-22/h2-4,6-12,19H,5,13-18H2,1H3,(H,27,30)
• InChIKey: UYSIDKPTEXMQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2535051
• LogD (pH = 7.4): 3.0212452
• Log P: 4.0209265
• 摩尔折射率: 130.7521 cm^3
• 极化性: 49.77353 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.51
• LOG S: -6.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9