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

• ChemBase编号: 438952
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCO1)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-4-2-15-29-20)21-6-5-19(16-23-21)22(28)26-12-7-18(8-13-26)9-14-27-11-3-10-24-27/h3,5-6,10-11,16,18,20H,2,4,7-9,12-15,17H2,1H3
• InChIKey: IIQQNNBDXUNABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1505075
• LogD (pH = 7.4): 2.238362
• Log P: 2.2396145
• 摩尔折射率: 125.6901 cm^3
• 极化性: 42.908314 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -5.24
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7