1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 536139
• 分子式: C30H38N4O2S
• 平均质量: 518.71332
• 单一同位素质量: 518.27154748
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H38N4O2S/c1-24-31-29(23-37-24)30(35)34-17-15-32(16-18-34)19-20-36-28-9-7-27(8-10-28)22-33-13-11-26(12-14-33)21-25-5-3-2-4-6-25/h2-10,23,26H,11-22H2,1H3
• InChIKey: RFRHLADPYPPFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50360656
• LogD (pH = 7.4): 2.992914
• Log P: 4.58727
• 摩尔折射率: 150.7385 cm^3
• 极化性: 58.031185 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.45
• LOG S: -4.8
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9