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

• ChemBase编号: 499893
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H31N5O/c1-25-16-13-24-20(25)17-10-14-27(15-11-17)22(28)19-9-6-12-23-21(19)26(2)18-7-4-3-5-8-18/h6,9,12-13,16-18H,3-5,7-8,10-11,14-15H2,1-2H3
• InChIKey: JTSPPHHRPNLNRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2142
• LogD (pH = 7.4): 3.018519
• Log P: 3.0533106
• 摩尔折射率: 112.6176 cm^3
• 极化性: 42.21291 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4