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

• ChemBase编号: 817714
• 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)C1CCN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-13-4-3-5-16-18(13)24-19(23-16)14-7-10-25(11-8-14)20(26)15-6-9-22-17(12-15)21-2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ZRFVAYVCMKWBES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8685502
• LogD (pH = 7.4): 2.30477
• Log P: 2.313248
• 摩尔折射率: 103.4688 cm^3
• 极化性: 39.39978 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: 2.36
• LOG S: -3.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3