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

• ChemBase编号: 569975
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CCOCC)CCC1)C
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-3-25-10-6-17(24)23-7-4-5-15(13-23)18-20-19-16(21(18)2)14-22-8-11-26-12-9-22/h15H,3-14H2,1-2H3
• InChIKey: JACWNAGEPZYUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-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-ethoxy-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-ethoxypropanoyl)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): -0.74014443
• LogD (pH = 7.4): -0.6746478
• Log P: -0.6737455
• 摩尔折射率: 101.2555 cm^3
• 极化性: 38.34736 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.31
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7