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

• ChemBase编号: 520446
• 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(NCC2OCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCCO1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-22(26-12-7-18(8-13-26)9-14-27-11-3-10-25-27)19-5-6-21(23-16-19)24-17-20-4-1-2-15-29-20/h3,5-6,10-11,16,18,20H,1-2,4,7-9,12-15,17H2,(H,23,24)
• InChIKey: JZKAIZYGWJOOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9265039
• LogD (pH = 7.4): 2.0471222
• Log P: 2.0489173
• 摩尔折射率: 126.0563 cm^3
• 极化性: 42.908848 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.23
• LOG S: -5.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7