({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 587722
• 分子式: C21H29FN2OS
• 平均质量: 376.5311632
• 单一同位素质量: 376.19846278
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2sccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccs1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2OS/c1-25-13-12-24(17-20-6-4-14-26-20)15-18-8-10-23(11-9-18)16-19-5-2-3-7-21(19)22/h2-7,14,18H,8-13,15-17H2,1H3
• InChIKey: YXRUYUCNYMXTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.62078
• LogD (pH = 7.4): 1.4588448
• Log P: 4.1351304
• 摩尔折射率: 107.6322 cm^3
• 极化性: 41.49062 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.6
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8