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

• ChemBase编号: 729218
• 分子式: C28H36N2O2S
• 平均质量: 464.66264
• 单一同位素质量: 464.2497494
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)C(CC)CC)CC2)cc1)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C)CC
• InChI: InChI=1S/C28H36N2O2S/c1-4-22(5-2)28(31)30-16-14-25(15-17-30)32-24-12-10-21(11-13-24)19-29(3)20-26-18-23-8-6-7-9-27(23)33-26/h6-13,18,22,25H,4-5,14-17,19-20H2,1-3H3
• InChIKey: SXTDUKFRJBRSTN-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-ethylbutan-1-one
• IUPAC传统名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-ethylbutan-1-one
• 别名: (1-benzothien-2-ylmethyl)(4-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.785625
• LogD (pH = 7.4): 4.4591107
• Log P: 5.8762684
• 摩尔折射率: 136.9264 cm^3
• 极化性: 54.584103 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7