1-(3-chlorophenyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 550908
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C22H29ClN4O/c1-16-13-17(2)24-21(16)22(28)27-8-4-7-20(15-27)26-11-9-25(10-12-26)19-6-3-5-18(23)14-19/h3,5-6,13-14,20,24H,4,7-12,15H2,1-2H3
• InChIKey: FEYRHHQSLVDMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.075935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7687354
• LogD (pH = 7.4): 3.4264174
• Log P: 3.8105998
• 摩尔折射率: 116.3407 cm^3
• 极化性: 43.641518 Å^3
• 极化表面积: 42.58 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: 1
• Log P: 3.56
• LOG S: -5.8
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3