N-(oxan-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 415545
• 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(NCC2COCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCOC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-22(26-11-6-18(7-12-26)8-13-27-10-2-9-25-27)20-4-5-21(24-16-20)23-15-19-3-1-14-29-17-19/h2,4-5,9-10,16,18-19H,1,3,6-8,11-15,17H2,(H,23,24)
• InChIKey: LMBFIZWIVDLLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(oxan-3-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-3-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5212677
• LogD (pH = 7.4): 1.6472154
• Log P: 1.6491033
• 摩尔折射率: 126.3953 cm^3
• 极化性: 42.908916 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.53
• 极化表面积: 72.28 Å^2