N,N-dimethyl-3-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase编号: 519704
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(CCC(=O)N(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N(C)C)CCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H32N6O2/c1-21(2)17(25)6-9-23-7-4-15(5-8-23)18-20-19-16(22(18)3)14-24-10-12-26-13-11-24/h15H,4-14H2,1-3H3
• InChIKey: WCAURSTXFZUIOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.6205258
• Log P: -1.1208409
• 摩尔折射率: 103.6365 cm^3
• 极化性: 39.084118 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3334966

Provided by Chembridge

• Log P: -0.49
• LOG S: -2.75
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0