ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(isoquinolin-5-ylmethyl)amine

• ChemBase编号: 567311
• 分子式: C26H32FN3
• 平均质量: 405.5507832
• 单一同位素质量: 405.25802626
• SMILES: c1(c2c(cncc2)ccc1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cccc2c1ccnc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H32FN3/c1-2-29(20-24-9-4-8-23-17-28-13-11-26(23)24)18-22-7-5-14-30(19-22)15-12-21-6-3-10-25(27)16-21/h3-4,6,8-11,13,16-17,22H,2,5,7,12,14-15,18-20H2,1H3
• InChIKey: HFQBUXBMUSGDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(isoquinolin-5-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(isoquinolin-5-ylmethyl)amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-(5-isoquinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67342734
• LogD (pH = 7.4): 1.5865475
• Log P: 4.7280545
• 摩尔折射率: 123.3969 cm^3
• 极化性: 48.75207 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7