(2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 558160
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c12c(non1)ccc(c2)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccc2c(c1)non2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-2-5-20(4-1)27-11-9-18(10-12-27)15-26(17-21-6-3-13-28-21)16-19-7-8-22-23(14-19)25-29-24-22/h7-8,14,18,20-21H,1-6,9-13,15-17H2
• InChIKey: PVKGSKRMVOBPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0738702
• LogD (pH = 7.4): -0.7017815
• Log P: 3.525363
• 摩尔折射率: 115.6145 cm^3
• 极化性: 45.83991 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -1.42
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7