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

• ChemBase编号: 428561
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCCO1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c27-21(25-11-7-17(8-12-25)16-26-10-3-9-24-26)18-5-6-20(22-14-18)23-15-19-4-1-2-13-28-19/h3,5-6,9-10,14,17,19H,1-2,4,7-8,11-13,15-16H2,(H,22,23)
• InChIKey: UYHNQTLWVMFFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5598899
• LogD (pH = 7.4): 1.6805072
• Log P: 1.6823025
• 摩尔折射率: 121.3783 cm^3
• 极化性: 41.070686 Å^3
• 极化表面积: 72.28 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: 1.7
• LOG S: -5.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6