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

• ChemBase编号: 365103
• 分子式: C28H31N3O2S2
• 平均质量: 505.69464
• 单一同位素质量: 505.18576925
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)Cc1nc(sc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C28H31N3O2S2/c1-20-29-23(19-34-20)16-28(32)31-13-11-25(12-14-31)33-24-9-7-21(8-10-24)17-30(2)18-26-15-22-5-3-4-6-27(22)35-26/h3-10,15,19,25H,11-14,16-18H2,1-2H3
• InChIKey: UTGMDEJTVVDBED-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1-benzothien-2-ylmethyl)methyl[4-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.6536566
• LogD (pH = 7.4): 3.3284817
• Log P: 4.745657
• 摩尔折射率: 142.522 cm^3
• 极化性: 56.307285 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8