1-{[3-(butan-2-yloxy)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 851957
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(OC(CC)C)ccc2)CC1
• Canonical SMILES: CCC(Oc1cccc(c1)CN1CCC(CC1)Cc1nncn1C)C
• InChI: InChI=1S/C20H30N4O/c1-4-16(2)25-19-7-5-6-18(12-19)14-24-10-8-17(9-11-24)13-20-22-21-15-23(20)3/h5-7,12,15-17H,4,8-11,13-14H2,1-3H3
• InChIKey: OVTUYCFLYHSNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(butan-2-yloxy)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{[3-(sec-butoxy)phenyl]methyl}piperidine
• 别名: 1-(3-sec-butoxybenzyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19690992
• LogD (pH = 7.4): 1.5281038
• Log P: 2.7789996
• 摩尔折射率: 103.635 cm^3
• 极化性: 39.271145 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.07
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7