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

• ChemBase编号: 718135
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(Cc1nc(sc1)C)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C20H27N3OS/c1-16-21-18(15-25-16)13-20(24)22(2)19-9-6-11-23(14-19)12-10-17-7-4-3-5-8-17/h3-5,7-8,15,19H,6,9-14H2,1-2H3
• InChIKey: NRDXZJQPKWTZCC-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-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.031704575
• LogD (pH = 7.4): 1.7024926
• Log P: 2.9164548
• 摩尔折射率: 102.8562 cm^3
• 极化性: 39.797398 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6