1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 560191
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(cc(ncn1)C1CCN(C(=O)CCn2ncnc2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCn1cncn1
• InChI: InChI=1S/C18H25N7O/c26-18(5-10-25-14-19-12-22-25)24-8-3-15(4-9-24)16-11-17(21-13-20-16)23-6-1-2-7-23/h11-15H,1-10H2
• InChIKey: FGBAQUZAIFKUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(1-pyrrolidinyl)-6-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5986147
• LogD (pH = 7.4): 0.6550823
• Log P: 0.6558526
• 摩尔折射率: 111.8702 cm^3
• 极化性: 37.07236 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.06
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5