N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 352016
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c12=NCCCn1c(CC(=O)N(C1CN(CCCc3ccccc3)CCC1)C)cs2
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C23H32N4OS/c1-25(22(28)16-21-18-29-23-24-12-7-15-27(21)23)20-11-6-14-26(17-20)13-5-10-19-8-3-2-4-9-19/h2-4,8-9,18,20H,5-7,10-17H2,1H3
• InChIKey: OYZKSWRYDBSIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8056391
• LogD (pH = 7.4): 0.999735
• Log P: 2.592507
• 摩尔折射率: 122.7454 cm^3
• 极化性: 46.822624 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.8
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 7