[(1-cyclohexylpiperidin-3-yl)methyl](1,2-oxazol-3-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 419429
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(CC(CN(Cc2nocc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1ccon1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O/c1-2-8-22(9-3-1)26-12-5-7-20(17-26)16-25(18-21-10-13-27-24-21)15-19-6-4-11-23-14-19/h4,6,10-11,13-14,20,22H,1-3,5,7-9,12,15-18H2
• InChIKey: LUKKDGHDHMQZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](1,2-oxazol-3-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](1,2-oxazol-3-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3-isoxazolylmethyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6036484
• LogD (pH = 7.4): 0.21959974
• Log P: 3.1956947
• 摩尔折射率: 109.1607 cm^3
• 极化性: 42.3831 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.11
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7