N,N-dimethyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 327560
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C18H24N4/c1-21(2)18-10-9-15(13-20-18)14-22-12-6-4-8-17(22)16-7-3-5-11-19-16/h3,5,7,9-11,13,17H,4,6,8,12,14H2,1-2H3
• InChIKey: ZAMMRCIVMVSZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2598855
• LogD (pH = 7.4): 2.8066034
• Log P: 3.0500665
• 摩尔折射率: 91.0067 cm^3
• 极化性: 34.809067 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.67
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4