3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 447320
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C22H29N3O2S/c1-16-4-3-5-19(14-16)24-21(26)8-6-18-10-12-25(13-11-18)22(27)9-7-20-17(2)23-15-28-20/h3-5,14-15,18H,6-13H2,1-2H3,(H,24,26)
• InChIKey: IYJYOSRBKVMKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• 极化性: 43.156647 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2722454
• LogD (pH = 7.4): 3.2725744
• Log P: 3.2725787
• 摩尔折射率: 114.1967 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.79