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

• ChemBase编号: 631683
• 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)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H30N4OS/c1-16-19-17(15-24-16)14-21-10-12-22(13-11-21)18(23)6-5-9-20-7-3-2-4-8-20/h15H,2-14H2,1H3
• InChIKey: RQLQIUKDBBFWNZ-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}-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(piperidin-1-yl)butan-1-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[4-(1-piperidinyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.478457
• LogD (pH = 7.4): -0.8668901
• Log P: 1.1195245
• 摩尔折射率: 99.0743 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6