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

• ChemBase编号: 618826
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c12c(CN(CC3CN(CCc4cc(F)ccc4)CCC3)CC)cccc1non2
• Canonical SMILES: CCN(Cc1cccc2c1non2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O/c1-2-27(17-20-8-4-10-22-23(20)26-29-25-22)15-19-7-5-12-28(16-19)13-11-18-6-3-9-21(24)14-18/h3-4,6,8-10,14,19H,2,5,7,11-13,15-17H2,1H3
• InChIKey: JCCVJOBEIRLUBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93107945
• LogD (pH = 7.4): 1.5011808
• Log P: 4.306273
• 摩尔折射率: 115.1804 cm^3
• 极化性: 44.720028 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.53
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7