N-(1H-imidazol-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 722371
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: N(Cc1ncc[nH]1)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1[nH]ccn1
• InChI: InChI=1S/C16H23N5/c1-20-9-4-15(5-10-20)21(13-16-18-7-8-19-16)12-14-3-2-6-17-11-14/h2-3,6-8,11,15H,4-5,9-10,12-13H2,1H3,(H,18,19)
• InChIKey: VOBPWBYPFYBSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.618063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.413847
• LogD (pH = 7.4): -1.2935928
• Log P: 0.40294582
• 摩尔折射率: 84.7893 cm^3
• 极化性: 32.89753 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: 0.34
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5