N-(1-methylpiperidin-4-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 545805
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H32N6O/c1-26-12-8-20(9-13-26)25-21-4-3-19(17-23-21)22(29)27-14-5-18(6-15-27)7-16-28-11-2-10-24-28/h2-4,10-11,17-18,20H,5-9,12-16H2,1H3,(H,23,25)
• InChIKey: JQWKSMJFIASMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(1-methyl-4-piperidinyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.4182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8137773
• LogD (pH = 7.4): -0.01617978
• Log P: 1.2125658
• 摩尔折射率: 128.6517 cm^3
• 极化性: 43.73488 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.75
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6