1-(3-chlorophenyl)-4-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 641682
• 分子式: C28H32ClN3O2S
• 平均质量: 510.09058
• 单一同位素质量: 509.19037596
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C28H32ClN3O2S/c1-21-11-18-35-27(21)28(33)32-12-9-26(10-13-32)34-25-7-5-22(6-8-25)20-30-14-16-31(17-15-30)24-4-2-3-23(29)19-24/h2-8,11,18-19,26H,9-10,12-17,20H2,1H3
• InChIKey: BISVWEAWMSDEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.490362
• LogD (pH = 7.4): 5.1838684
• Log P: 5.6334333
• 摩尔折射率: 144.7412 cm^3
• 极化性: 54.936638 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6