(1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 362177
• 分子式: C26H27N3O2S2
• 平均质量: 477.64148
• 单一同位素质量: 477.15446912
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)scnc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C26H27N3O2S2/c1-28(17-23-14-20-4-2-3-5-24(20)33-23)16-19-6-8-21(9-7-19)31-22-10-12-29(13-11-22)26(30)25-15-27-18-32-25/h2-9,14-15,18,22H,10-13,16-17H2,1H3
• InChIKey: YXYVBYCFLKQQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl(4-{[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2983685
• LogD (pH = 7.4): 2.9718578
• Log P: 4.3890157
• 摩尔折射率: 134.186 cm^3
• 极化性: 52.506565 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7