4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 477617
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc(ncc2)N)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O/c1-12-4-2-6-15-17(12)23-18(22-15)14-5-3-9-24(11-14)19(25)13-7-8-21-16(20)10-13/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: GTDMJPOKSBSRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7043722
• LogD (pH = 7.4): 2.1588678
• Log P: 2.1674514
• 摩尔折射率: 97.8214 cm^3
• 极化性: 37.556644 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.07
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2