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

• ChemBase编号: 632140
• 分子式: C30H29F3N2O2S
• 平均质量: 538.6236696
• 单一同位素质量: 538.19018384
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C30H29F3N2O2S/c1-34(20-27-18-23-4-2-3-5-28(23)38-27)19-21-6-12-25(13-7-21)37-26-14-16-35(17-15-26)29(36)22-8-10-24(11-9-22)30(31,32)33/h2-13,18,26H,14-17,19-20H2,1H3
• InChIKey: RHIUUHJTFQMRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: (1-benzothien-2-ylmethyl)methyl[4-({1-[4-(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: 55.62494 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: -7.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7