methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 716055
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: C1(N2CCCCC2)(CN(Cc2ncccc2)C)CCCCC1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H31N3/c1-21(16-18-10-4-7-13-20-18)17-19(11-5-2-6-12-19)22-14-8-3-9-15-22/h4,7,10,13H,2-3,5-6,8-9,11-12,14-17H2,1H3
• InChIKey: AJPOCIRIQLMUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[1-(1-piperidinyl)cyclohexyl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20481654
• LogD (pH = 7.4): 0.46527493
• Log P: 3.370492
• 摩尔折射率: 92.9865 cm^3
• 极化性: 36.848415 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5