1-(3-chlorophenyl)-4-[(3-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 777923
• 分子式: C30H38ClN5O2
• 平均质量: 536.10802
• 单一同位素质量: 535.27140316
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)n(nc(c1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C30H38ClN5O2/c1-23-19-29(33(2)32-23)30(37)36-13-4-3-9-26(36)12-18-38-28-11-5-7-24(20-28)22-34-14-16-35(17-15-34)27-10-6-8-25(31)21-27/h5-8,10-11,19-21,26H,3-4,9,12-18,22H2,1-2H3
• InChIKey: JDFAUVDBMBBIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-[3-(2-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}ethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5288622
• LogD (pH = 7.4): 4.21467
• Log P: 4.6482935
• 摩尔折射率: 165.4281 cm^3
• 极化性: 58.532387 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.09
• LOG S: -6.97
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8