[(1-cyclohexylpiperidin-3-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 423900
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(onc(c1)C)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1noc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H34N4O/c1-19-13-23(28-25-19)18-26(15-20-7-5-11-24-14-20)16-21-8-6-12-27(17-21)22-9-3-2-4-10-22/h5,7,11,13-14,21-22H,2-4,6,8-10,12,15-18H2,1H3
• InChIKey: OYESJMUXSVPJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexylpiperidin-3-yl)-N-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1436865
• LogD (pH = 7.4): 0.17971918
• Log P: 3.165594
• 摩尔折射率: 114.1519 cm^3
• 极化性: 44.14592 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: 3.56
• LOG S: -2.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7