1-(2-methylphenyl)-4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 844727
• 分子式: C26H32N4S
• 平均质量: 432.62408
• 单一同位素质量: 432.23476804
• SMILES: n1c(csc1CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H32N4S/c1-21-8-5-6-12-25(21)30-16-14-29(15-17-30)23-11-7-13-28(18-23)19-26-27-24(20-31-26)22-9-3-2-4-10-22/h2-6,8-10,12,20,23H,7,11,13-19H2,1H3
• InChIKey: SYZKITZSZASLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6945634
• LogD (pH = 7.4): 4.501871
• Log P: 5.415548
• 摩尔折射率: 130.7204 cm^3
• 极化性: 51.626823 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.91
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5