1-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 773379
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C20H27N3O2S/c1-3-21-20-22-14(2)18(26-20)19(25)23-11-9-16(10-12-23)17(24)13-15-7-5-4-6-8-15/h4-8,16-17,24H,3,9-13H2,1-2H3,(H,21,22)
• InChIKey: HIXJBOIZDVWBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.717149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.559056
• LogD (pH = 7.4): 2.559236
• Log P: 2.5592384
• 摩尔折射率: 106.5096 cm^3
• 极化性: 39.836067 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6