1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 423081
• 分子式: C29H36ClN5O2
• 平均质量: 522.08144
• 单一同位素质量: 521.2557531
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)Cn1nccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cn1cccn1
• InChI: InChI=1S/C29H36ClN5O2/c30-25-7-4-9-27(21-25)33-17-15-32(16-18-33)22-24-6-3-10-28(20-24)37-19-11-26-8-1-2-14-35(26)29(36)23-34-13-5-12-31-34/h3-7,9-10,12-13,20-21,26H,1-2,8,11,14-19,22-23H2
• InChIKey: WPAMZYXIHVPCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-(3-{2-[1-(1H-pyrazol-1-ylacetyl)-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): 2.2978988
• LogD (pH = 7.4): 3.9836993
• Log P: 4.4173226
• 摩尔折射率: 159.7875 cm^3
• 极化性: 57.060272 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9