3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 457994
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(CC(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)sc(nc1C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C23H31N3O3S/c1-16-21(30-17(2)25-16)13-23(28)26-11-5-7-18(15-26)9-10-22(27)24-14-19-6-4-8-20(12-19)29-3/h4,6,8,12,18H,5,7,9-11,13-15H2,1-3H3,(H,24,27)
• InChIKey: MNRNLTISENPRPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.389778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0629604
• LogD (pH = 7.4): 2.0648167
• Log P: 2.0648406
• 摩尔折射率: 118.2816 cm^3
• 极化性: 45.689507 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7