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

• ChemBase编号: 745789
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: n1c(csc1C)CN1CCN(C(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H30N4OS/c1-15-19-16(14-24-15)13-21-9-11-22(12-10-21)18(23)7-6-17-5-3-4-8-20(17)2/h14,17H,3-13H2,1-2H3
• InChIKey: RFXJFTRHPMMDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4213288
• LogD (pH = 7.4): -0.8159384
• Log P: 1.1792915
• 摩尔折射率: 98.7445 cm^3
• 极化性: 38.44811 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.95
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5