(2,1,3-benzoxadiazol-5-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 481960
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c12c(non1)ccc(c2)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc2c(c1)non2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN4O2/c1-29-13-12-28(16-19-6-7-22-23(14-19)26-30-25-22)15-18-8-10-27(11-9-18)17-20-4-2-3-5-21(20)24/h2-7,14,18H,8-13,15-17H2,1H3
• InChIKey: BEGLGKOPMLMQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4496121
• LogD (pH = 7.4): 0.77194923
• Log P: 3.5722716
• 摩尔折射率: 116.8191 cm^3
• 极化性: 45.480606 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -1.73
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8