3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 588015
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(CN2CCOCC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-14(12-23-16(3)19-15(2)20-23)18(24)22-6-4-17(5-7-22)13-21-8-10-25-11-9-21/h14,17H,4-13H2,1-3H3
• InChIKey: GXJRVGXQBYDPJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8552644
• LogD (pH = 7.4): -0.1017772
• Log P: 0.49389777
• 摩尔折射率: 109.5183 cm^3
• 极化性: 37.54806 Å^3
• 极化表面积: 63.49 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: 0.03
• LOG S: -3.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5