N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 419924
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: C(=O)(Cc1nc(sc1)C)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H29N3OS/c1-17-22-19(16-26-17)14-21(25)23(2)20-11-7-13-24(15-20)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,16,20H,6-7,10-15H2,1-2H3
• InChIKey: HRUQJJLMNFCCIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27170995
• LogD (pH = 7.4): 1.9474703
• Log P: 3.3610234
• 摩尔折射率: 107.4572 cm^3
• 极化性: 41.64032 Å^3
• 极化表面积: 36.44 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: 3.41
• LOG S: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7