N-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 528706
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N1CCN(CC2OCCC2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H24N4O2/c1-17-15-11-13(4-5-18-15)16(21)20-8-6-19(7-9-20)12-14-3-2-10-22-14/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,17,18)
• InChIKey: ILBXOTDKLVSOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0554918
• LogD (pH = 7.4): 0.2751565
• Log P: 0.38651007
• 摩尔折射率: 87.585 cm^3
• 极化性: 32.59097 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4