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

• ChemBase编号: 344271
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc(ncc2)NC)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-13-5-3-7-16-18(13)24-19(23-16)15-6-4-10-25(12-15)20(26)14-8-9-22-17(11-14)21-2/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: FNQSYWLPEYJRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-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): 2.0383954
• LogD (pH = 7.4): 2.461098
• Log P: 2.4691553
• 摩尔折射率: 103.3148 cm^3
• 极化性: 39.3997 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3