ethyl 4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 854376
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: n1c(csc1CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)C(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-4-25-19(24)23-10-8-22(9-11-23)16-6-5-7-21(12-16)13-18-20-17(14-26-18)15(2)3/h14-16H,4-13H2,1-3H3
• InChIKey: FSUZEJRNQQMPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34937337
• LogD (pH = 7.4): 2.0659616
• Log P: 2.5558162
• 摩尔折射率: 104.8528 cm^3
• 极化性: 40.992977 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.99
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3