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

• ChemBase编号: 772186
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H29N5O2/c31-25(29-14-16-32-17-15-29)24-19-30(27-26-24)23-10-12-28(13-11-23)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-18H2
• InChIKey: OUAOKEIHUVKZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(4-biphenylylmethyl)-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): -0.17469944
• LogD (pH = 7.4): 1.515467
• Log P: 2.8840768
• 摩尔折射率: 136.0926 cm^3
• 极化性: 48.737774 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: 3.95
• LOG S: -3.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5