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

• ChemBase编号: 844929
• 分子式: C27H35FN4
• 平均质量: 434.5920032
• 单一同位素质量: 434.28457536
• SMILES: N1(Cc2c(F)cccc2)CC(CN(Cc2c3c(cncc3)ccc2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(Cc1cccc2c1ccnc2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H35FN4/c1-30(2)15-16-32(20-24-10-5-9-23-17-29-13-12-26(23)24)19-22-7-6-14-31(18-22)21-25-8-3-4-11-27(25)28/h3-5,8-13,17,22H,6-7,14-16,18-21H2,1-2H3
• InChIKey: YLYMCRBNSOELBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)(isoquinolin-5-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)(isoquinolin-5-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-N-(5-isoquinolinylmethyl)-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8747917
• LogD (pH = 7.4): 1.060231
• Log P: 4.10123
• 摩尔折射率: 131.9124 cm^3
• 极化性: 52.194935 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -1.96
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8