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

• ChemBase编号: 486675
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(CN(CC3CN(CCc4cc(OC)ccc4)CCC3)CC)cccc1non2
• Canonical SMILES: CCN(Cc1cccc2c1non2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H32N4O2/c1-3-27(18-21-9-5-11-23-24(21)26-30-25-23)16-20-8-6-13-28(17-20)14-12-19-7-4-10-22(15-19)29-2/h4-5,7,9-11,15,20H,3,6,8,12-14,16-18H2,1-2H3
• InChIKey: ZLZYEVMFYCNVGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.461859
• LogD (pH = 7.4): 1.042517
• Log P: 4.0059
• 摩尔折射率: 121.4272 cm^3
• 极化性: 47.608025 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: 4.64
• LOG S: -1.93
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7