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

• ChemBase编号: 533128
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCCC2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCCC1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C21H37N5O/c1-24-20(17-26-12-14-27-15-13-26)22-23-21(24)19-9-5-11-25(16-19)10-4-8-18-6-2-3-7-18/h18-19H,2-17H2,1H3
• InChIKey: OTVSSJFVTOXSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-cyclopentylpropyl)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): -1.1705222
• LogD (pH = 7.4): 0.42607152
• Log P: 2.1605592
• 摩尔折射率: 111.5059 cm^3
• 极化性: 42.65015 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.76
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7