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

• ChemBase编号: 328022
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CC1)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O/c1-20-16(13-22-8-10-23-11-9-22)18-19-17(20)15-4-6-21(7-5-15)12-14-2-3-14/h14-15H,2-13H2,1H3
• InChIKey: OJPJHOUOWCDVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-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): -3.0571725
• LogD (pH = 7.4): -1.4986551
• Log P: 0.3043308
• 摩尔折射率: 93.1789 cm^3
• 极化性: 35.286884 Å^3
• 极化表面积: 46.42 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: 1.07
• LOG S: -1.44
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5