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

• ChemBase编号: 374859
• 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)CC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H30N4OS/c1-3-20-6-4-16(5-7-20)12-18(23)22-10-8-21(9-11-22)13-17-14-24-15(2)19-17/h14,16H,3-13H2,1-2H3
• InChIKey: CJYLVSYZCUUQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-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): -2.585419
• LogD (pH = 7.4): -0.77425724
• Log P: 0.88402116
• 摩尔折射率: 99.0989 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: 1.44
• LOG S: -2.99
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5