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

• ChemBase编号: 659034
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H29N5O2/c1-18(15-19-5-3-2-4-6-19)16-25-9-7-20(8-10-25)27-17-21(23-24-27)22(28)26-11-13-29-14-12-26/h2-6,15,17,20H,7-14,16H2,1H3/b18-15+
• InChIKey: ACUQSGAYBQPMGG-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-[(1-{1-[(2E)-2-methyl-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): -0.7873539
• LogD (pH = 7.4): 0.96344876
• Log P: 2.0901284
• 摩尔折射率: 125.557 cm^3
• 极化性: 43.151875 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: 1.4
• LOG S: -2.84
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5