N-cyclohexyl-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 466432
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H29N5O/c1-25(17-6-3-2-4-7-17)20-18(8-5-11-24-20)21(27)26-14-9-16(10-15-26)19-22-12-13-23-19/h5,8,11-13,16-17H,2-4,6-7,9-10,14-15H2,1H3,(H,22,23)
• InChIKey: MEOBTTOBNHTMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9181584
• LogD (pH = 7.4): 2.7822294
• Log P: 2.8296347
• 摩尔折射率: 107.7209 cm^3
• 极化性: 40.45294 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4