(1-benzothiophen-2-ylmethyl)(methyl){[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 410167
• 分子式: C30H29F3N2O2S
• 平均质量: 538.6236696
• 单一同位素质量: 538.19018384
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H29F3N2O2S/c1-34(20-25-18-22-6-2-5-9-28(22)38-25)19-21-10-12-23(13-11-21)37-24-14-16-35(17-15-24)29(36)26-7-3-4-8-27(26)30(31,32)33/h2-13,18,24H,14-17,19-20H2,1H3
• InChIKey: LJRVQVGTVMTAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl){[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl){[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: (1-benzothien-2-ylmethyl)methyl[4-({1-[2-(trifluoromethyl)benzoyl]-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): 3.384989
• LogD (pH = 7.4): 5.058474
• Log P: 6.475632
• 摩尔折射率: 145.1672 cm^3
• 极化性: 55.62627 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: 5.79
• LOG S: -7.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7