N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 523457
• 分子式: C20H29FN4S
• 平均质量: 376.5344632
• 单一同位素质量: 376.20969617
• SMILES: n1c(csc1CN1CC(N(CCN(C)C)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1scc(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H29FN4S/c1-23(2)11-12-24(3)18-5-4-10-25(13-18)14-20-22-19(15-26-20)16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: FURXCVMTIPSCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine
• 别名: N-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-piperidinyl)-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9224625
• LogD (pH = 7.4): 0.80458605
• Log P: 3.325233
• 摩尔折射率: 107.3661 cm^3
• 极化性: 42.810596 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -1.38
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6