4-(1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 828215
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26ClN5O2/c22-18(14-17-4-2-1-3-5-17)15-25-8-6-19(7-9-25)27-16-20(23-24-27)21(28)26-10-12-29-13-11-26/h1-5,14,16,19H,6-13,15H2/b18-14-
• InChIKey: FGGFEIFSJHDFAO-JXAWBTAJSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-[(1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52644134
• LogD (pH = 7.4): 1.9232665
• Log P: 2.0835304
• 摩尔折射率: 125.9912 cm^3
• 极化性: 43.163017 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5