3-(4-methyl-1,3-thiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 651057
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C21H29N3OS/c1-15(2)17-6-8-18(9-7-17)23-19-5-4-12-24(13-19)21(25)11-10-20-16(3)22-14-26-20/h6-9,14-15,19,23H,4-5,10-13H2,1-3H3
• InChIKey: DSAGNFIPBNWQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-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): 3.5034773
• LogD (pH = 7.4): 3.6022313
• Log P: 3.6036472
• 摩尔折射率: 109.005 cm^3
• 极化性: 41.24998 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5