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

• ChemBase编号: 840199
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CC2CC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CC1)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O/c1-20-16(13-21-7-9-23-10-8-21)18-19-17(20)15-3-2-6-22(12-15)11-14-4-5-14/h14-15H,2-13H2,1H3
• InChIKey: IJMRUEQPWHUIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(cyclopropylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(cyclopropylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(cyclopropylmethyl)piperidin-3-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): -2.8754976
• LogD (pH = 7.4): -1.2862012
• Log P: 0.46023825
• 摩尔折射率: 93.0249 cm^3
• 极化性: 35.286587 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: 1.11
• LOG S: -1.47
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5