1-(3-chlorophenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 713584
• 分子式: C21H26ClN3OS
• 平均质量: 403.96864
• 单一同位素质量: 403.14851115
• SMILES: C(=O)(c1c(ccs1)C)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H26ClN3OS/c1-16-7-13-27-20(16)21(26)25-8-3-6-19(15-25)24-11-9-23(10-12-24)18-5-2-4-17(22)14-18/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
• InChIKey: YZRDVGHHHXBQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8229125
• LogD (pH = 7.4): 4.311939
• Log P: 4.5240345
• 摩尔折射率: 113.4446 cm^3
• 极化性: 42.83507 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3