2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 843789
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CCCN(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O2S/c1-4-21-20-22-14(2)18(27-20)19(25)23-16-8-6-10-24(13-16)12-15-7-5-9-17(11-15)26-3/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: QMLVSKWCUOPNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(3-methoxybenzyl)-3-piperidinyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7872805
• LogD (pH = 7.4): 2.303651
• Log P: 2.5350115
• 摩尔折射率: 110.3389 cm^3
• 极化性: 41.493526 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4