4-({4-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 607030
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H34N6O/c1-22-8-5-17(6-9-22)25-7-3-4-16(14-25)19-21-20-18(23(19)2)15-24-10-12-26-13-11-24/h16-17H,3-15H2,1-2H3
• InChIKey: HSDHNKSXHISBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.355445
• LogD (pH = 7.4): -2.6908827
• Log P: -0.29353288
• 摩尔折射率: 106.534 cm^3
• 极化性: 40.494957 Å^3
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.53
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 4