N-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 659664
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-22-20-15-18(8-9-23-20)21(26)25-12-10-24(11-13-25)19-7-6-16-4-2-3-5-17(16)14-19/h2-5,8-9,15,19H,6-7,10-14H2,1H3,(H,22,23)
• InChIKey: YCTRNWVQEQTVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3468514
• LogD (pH = 7.4): 2.094795
• Log P: 2.5252795
• 摩尔折射率: 106.2787 cm^3
• 极化性: 39.486195 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3