3-cyclopropyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 434627
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2CC2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CCC1CC1
• InChI: InChI=1S/C19H31N5O2/c1-22-17(14-23-10-12-26-13-11-23)20-21-19(22)16-6-8-24(9-7-16)18(25)5-4-15-2-3-15/h15-16H,2-14H2,1H3
• InChIKey: MZVBOSNVUAWTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({5-[1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09704513
• LogD (pH = 7.4): 0.16270944
• Log P: 0.16361423
• 摩尔折射率: 102.0834 cm^3
• 极化性: 38.74585 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: 1.0
• LOG S: -2.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6