4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 589894
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H25N7O/c1-2-14(1)16-12-25(22-21-16)15-3-5-23(6-4-15)17-11-18(20-13-19-17)24-7-9-26-10-8-24/h11-15H,1-10H2
• InChIKey: AUNAGOPZRFROMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7135978
• LogD (pH = 7.4): 1.8940922
• Log P: 2.0042708
• 摩尔折射率: 112.0531 cm^3
• 极化性: 36.819572 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.82
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4