[(1-cyclohexylpiperidin-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 449129
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: N1(CC(CN(Cc2cnccc2)CCC)CCC1)C1CCCCC1
• Canonical SMILES: CCCN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H35N3/c1-2-13-23(16-19-8-6-12-22-15-19)17-20-9-7-14-24(18-20)21-10-4-3-5-11-21/h6,8,12,15,20-21H,2-5,7,9-11,13-14,16-18H2,1H3
• InChIKey: SJQIYXVFAOVVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9809602
• LogD (pH = 7.4): 0.19024213
• Log P: 3.9045346
• 摩尔折射率: 102.9009 cm^3
• 极化性: 40.540348 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.52
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5