3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide

• ChemBase编号: 627733
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: n1c(c(sc1)CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCc1scnc1C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3OS/c1-18-21(27-17-23-18)8-9-22(26)25(15-12-19-6-4-3-5-7-19)16-20-10-13-24(2)14-11-20/h3-7,17,20H,8-16H2,1-2H3
• InChIKey: GGQOAXMEPNAVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.058042664
• LogD (pH = 7.4): 1.5568342
• Log P: 3.1191158
• 摩尔折射率: 112.9569 cm^3
• 极化性: 43.558105 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8