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

• ChemBase编号: 365565
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCNCC1)CN1CCOCC1
• InChI: InChI=1S/C18H32N6O/c1-22-17(14-23-9-11-25-12-10-23)20-21-18(22)15-3-2-8-24(13-15)16-4-6-19-7-5-16/h15-16,19H,2-14H2,1H3
• InChIKey: VIVQPDJMORYSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 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: 1
• LogD (pH = 5.5): -6.061009
• LogD (pH = 7.4): -3.8191888
• Log P: -0.67658085
• 摩尔折射率: 101.2393 cm^3
• 极化性: 38.654575 Å^3
• 极化表面积: 58.45 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: 1
• Log P: 0.42
• LOG S: -1.09
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 4