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

• ChemBase编号: 339161
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c12c(non1)ccc(c2)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1ccc2c(c1)non2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O/c1-2-27(15-19-8-9-22-23(14-19)26-29-25-22)16-20-6-4-11-28(17-20)12-10-18-5-3-7-21(24)13-18/h3,5,7-9,13-14,20H,2,4,6,10-12,15-17H2,1H3
• InChIKey: HLPQRSGCGVFLHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90176773
• LogD (pH = 7.4): 1.6793771
• Log P: 4.306273
• 摩尔折射率: 115.1804 cm^3
• 极化性: 44.718914 Å^3
• 极化表面积: 45.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.67
• 极化表面积: 45.4 Å^2