N-cyclohexyl-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 628660
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)c2cnc(N(C3CCCCC3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(C1CCCCC1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H31N5O/c1-25(20-7-3-2-4-8-20)21-10-9-19(14-24-21)22(28)27-12-5-6-18(16-27)15-26-13-11-23-17-26/h9-11,13-14,17-18,20H,2-8,12,15-16H2,1H3
• InChIKey: DFAYOXMRUVIKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3525555
• LogD (pH = 7.4): 2.902979
• Log P: 2.9725838
• 摩尔折射率: 112.6209 cm^3
• 极化性: 42.292236 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5