N-methyl-N-(oxan-2-ylmethyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 490266
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCCO1)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-5-2-3-14-29-20)21-7-6-19(15-23-21)22(28)26-12-8-18(9-13-26)16-27-11-4-10-24-27/h4,6-7,10-11,15,18,20H,2-3,5,8-9,12-14,16-17H2,1H3
• InChIKey: DCCFNXQBZNNPTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.228462
• LogD (pH = 7.4): 2.316316
• Log P: 2.317568
• 摩尔折射率: 125.6131 cm^3
• 极化性: 42.908302 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.88
• LOG S: -5.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6