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

• ChemBase编号: 846749
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCc1scnc1C
• InChI: InChI=1S/C23H32N4OS/c1-18-6-3-4-8-21(18)26-14-12-25(13-15-26)20-7-5-11-27(16-20)23(28)10-9-22-19(2)24-17-29-22/h3-4,6,8,17,20H,5,7,9-16H2,1-2H3
• InChIKey: FDIYKKQAUGVWHB-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-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-methylphenyl)-4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1575438
• LogD (pH = 7.4): 2.8676484
• Log P: 3.354445
• 摩尔折射率: 120.1403 cm^3
• 极化性: 45.73365 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5