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

• ChemBase编号: 514449
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CCOC)CCC1)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O3/c1-20-15(13-21-7-10-25-11-8-21)18-19-17(20)14-4-3-6-22(12-14)16(23)5-9-24-2/h14H,3-13H2,1-2H3
• InChIKey: UQCDKJAVKCLGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0969524
• LogD (pH = 7.4): -1.0314558
• Log P: -1.0305535
• 摩尔折射率: 96.5069 cm^3
• 极化性: 36.513935 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6