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

• ChemBase编号: 392981
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: N1(C(=O)c2cnc(N(Cc3cscc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1cscc1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H25N5OS/c1-24(12-18-6-10-28-15-18)20-5-4-19(11-23-20)21(27)26-8-2-3-17(14-26)13-25-9-7-22-16-25/h4-7,9-11,15-17H,2-3,8,12-14H2,1H3
• InChIKey: BWLALGYZLORFQM-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-(thiophen-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-methyl-N-(3-thienylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0606444
• LogD (pH = 7.4): 2.6086614
• Log P: 2.6782284
• 摩尔折射率: 113.3251 cm^3
• 极化性: 42.06343 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6