N-methyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 859437
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-19-17-12-15(8-9-20-17)18(23)22-11-10-21(2)13-16(22)14-6-4-3-5-7-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,19,20)
• InChIKey: OHWRXFKRCVFJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-4-[(4-methyl-2-phenylpiperazin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32045567
• LogD (pH = 7.4): 1.6430017
• Log P: 1.7521613
• 摩尔折射率: 93.6131 cm^3
• 极化性: 34.84159 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: 1.48
• LOG S: -2.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3