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

• ChemBase编号: 606719
• 分子式: C30H35ClN4O2
• 平均质量: 519.0775
• 单一同位素质量: 518.24485406
• SMILES: N1(C(=O)c2ncccc2)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccccn1
• InChI: InChI=1S/C30H35ClN4O2/c31-25-8-6-10-27(22-25)34-18-16-33(17-19-34)23-24-7-5-11-28(21-24)37-20-13-26-9-2-4-15-35(26)30(36)29-12-1-3-14-32-29/h1,3,5-8,10-12,14,21-22,26H,2,4,9,13,15-20,23H2
• InChIKey: WWDBUEDVHHMCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-(3-{2-[1-(2-pyridinylcarbonyl)-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): 3.2179132
• LogD (pH = 7.4): 4.903618
• Log P: 5.3372397
• 摩尔折射率: 149.5268 cm^3
• 极化性: 57.300514 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.39
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8