4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine

• ChemBase编号: 332045
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(cc(n1)COC)C1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-24-14-17-13-23(21-20-17)18-8-10-22(11-9-18)19-7-6-15-4-2-3-5-16(15)12-19/h2-5,13,18-19H,6-12,14H2,1H3
• InChIKey: JUHYHXUMAWWYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• IUPAC传统名: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• 别名: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1,2,3,4-tetrahydro-2-naphthalenyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.809593
• LogD (pH = 7.4): 0.51540196
• Log P: 2.5616434
• 摩尔折射率: 106.7628 cm^3
• 极化性: 36.630947 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.93
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4