1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 671251
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCc1scnc1C
• InChI: InChI=1S/C20H27N3OS/c1-14-6-7-17(11-15(14)2)22-18-5-4-10-23(12-18)20(24)9-8-19-16(3)21-13-25-19/h6-7,11,13,18,22H,4-5,8-10,12H2,1-3H3
• InChIKey: ZPHNSEQACYCCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.236486
• LogD (pH = 7.4): 3.3832483
• Log P: 3.3854809
• 摩尔折射率: 104.8966 cm^3
• 极化性: 39.33323 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5