N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 341688
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c(c(sc1CCC)CNC(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H29N3OS/c1-3-7-21-23-16(2)19(26-21)14-22-20(25)15-24-12-10-18(11-13-24)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,22,25)
• InChIKey: PRQSHYALHLZLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 107.4424 cm^3
• 极化性: 41.55625 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.322091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5379378
• LogD (pH = 7.4): 3.0462074
• Log P: 3.27132

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.09