(1-benzothiophen-2-ylmethyl)({[4-({1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine

• ChemBase编号: 466572
• 分子式: C26H27ClN2O3S3
• 平均质量: 547.15218
• 单一同位素质量: 546.08723341
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C26H27ClN2O3S3/c1-28(18-23-16-20-4-2-3-5-24(20)33-23)17-19-6-8-21(9-7-19)32-22-12-14-29(15-13-22)35(30,31)26-11-10-25(27)34-26/h2-11,16,22H,12-15,17-18H2,1H3
• InChIKey: VQLQOWKGCDRDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[4-({1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[4-({1-[(5-chloro-2-thienyl)sulfonyl]-4-piperidinyl}oxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9790103
• LogD (pH = 7.4): 4.6524954
• Log P: 6.0696526
• 摩尔折射率: 142.5034 cm^3
• 极化性: 57.769547 Å^3
• 极化表面积: 49.85 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: 5
• 质子供体: 0
• Log P: 5.95
• LOG S: -6.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7