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

• ChemBase编号: 848666
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c12c(CN(CC3OCCC3)CC3CCN(CC3)C3CCCC3)cccc1non2
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1non2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-2-7-20(6-1)27-12-10-18(11-13-27)15-26(17-21-8-4-14-28-21)16-19-5-3-9-22-23(19)25-29-24-22/h3,5,9,18,20-21H,1-2,4,6-8,10-17H2
• InChIKey: AGLSCWSKLLFKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-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): -3.1905165
• LogD (pH = 7.4): -0.9378844
• Log P: 3.525363
• 摩尔折射率: 115.6145 cm^3
• 极化性: 45.841022 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: -1.25
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7