5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 615055
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(C(=O)c2cnc(N(CCc3ncccc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(CCc1ccccn1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C23H28N6O/c1-27(13-9-21-6-2-3-10-25-21)22-8-7-20(15-26-22)23(30)29-12-4-5-19(17-29)16-28-14-11-24-18-28/h2-3,6-8,10-11,14-15,18-19H,4-5,9,12-13,16-17H2,1H3
• InChIKey: GPEZTPKOWWBHEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.126891
• LogD (pH = 7.4): 1.9246371
• Log P: 1.9985986
• 摩尔折射率: 118.2396 cm^3
• 极化性: 44.27426 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7