[(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 433474
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C19H27N5O/c1-20-14-17-15-24(22-21-17)18-9-12-23(13-10-18)11-5-7-16-6-3-4-8-19(16)25-2/h3-8,15,18,20H,9-14H2,1-2H3/b7-5+
• InChIKey: PXHMXFYQTSQRDG-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9890983
• LogD (pH = 7.4): 0.49134058
• Log P: 1.8635744
• 摩尔折射率: 112.8897 cm^3
• 极化性: 38.864418 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 1.02
• LOG S: -1.55
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 9