1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 464871
• 分子式: C28H30N2O2S2
• 平均质量: 490.68
• 单一同位素质量: 490.17487021
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)Cc3cscc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C28H30N2O2S2/c1-29(19-26-17-23-4-2-3-5-27(23)34-26)18-21-6-8-24(9-7-21)32-25-10-13-30(14-11-25)28(31)16-22-12-15-33-20-22/h2-9,12,15,17,20,25H,10-11,13-14,16,18-19H2,1H3
• InChIKey: ZOHUZFPPBZBLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1-benzothien-2-ylmethyl)methyl(4-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.267748
• LogD (pH = 7.4): 3.941233
• Log P: 5.358391
• 摩尔折射率: 140.3507 cm^3
• 极化性: 55.432266 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8