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

• ChemBase编号: 758422
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(CCC)CCC)CCC1)C
• Canonical SMILES: CCCC(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)CCC
• InChI: InChI=1S/C20H37N5O/c1-4-7-18(8-5-2)25-10-6-9-17(15-25)20-22-21-19(23(20)3)16-24-11-13-26-14-12-24/h17-18H,4-16H2,1-3H3
• InChIKey: PNBKDRMHRLUYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(heptan-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(heptan-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(1-propylbutyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1354693
• LogD (pH = 7.4): -0.10359885
• Log P: 2.387226
• 摩尔折射率: 108.5003 cm^3
• 极化性: 41.537323 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.59
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8