1-[(3-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 664569
• 分子式: C29H35ClN4O3S
• 平均质量: 555.1312
• 单一同位素质量: 554.21183968
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1C)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H35ClN4O3S/c1-23-28(30)8-3-9-29(23)38(35,36)34-13-10-26(11-14-34)37-27-7-2-5-24(19-27)21-32-15-17-33(18-16-32)22-25-6-4-12-31-20-25/h2-9,12,19-20,26H,10-11,13-18,21-22H2,1H3
• InChIKey: FDHMHEJSOYDAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(3-chloro-2-methylphenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7976384
• LogD (pH = 7.4): 3.534491
• Log P: 4.091623
• 摩尔折射率: 152.888 cm^3
• 极化性: 60.044693 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.01
• LOG S: -3.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7