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

• ChemBase编号: 693452
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c12c(non1)ccc(c2)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)non2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H31N5O/c1-2-6-22(5-1)29-12-9-19(10-13-29)16-28(18-21-4-3-11-25-15-21)17-20-7-8-23-24(14-20)27-30-26-23/h3-4,7-8,11,14-15,19,22H,1-2,5-6,9-10,12-13,16-18H2
• InChIKey: LZCKPEBRUNHOFG-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](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6393545
• LogD (pH = 7.4): -0.13544214
• Log P: 3.6135747
• 摩尔折射率: 119.8155 cm^3
• 极化性: 47.220005 Å^3
• 极化表面积: 58.29 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: 3.92
• LOG S: -1.92
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7