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

• ChemBase编号: 842558
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H29N5O3/c31-25(29-13-15-32-16-14-29)24-19-30(27-26-24)21-9-11-28(12-10-21)18-20-5-4-8-23(17-20)33-22-6-2-1-3-7-22/h1-8,17,19,21H,9-16,18H2
• InChIKey: MQEFVIGKOWEIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(3-phenoxybenzyl)-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): 0.101277284
• LogD (pH = 7.4): 1.875411
• Log P: 2.7371387
• 摩尔折射率: 137.1972 cm^3
• 极化性: 48.12273 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.36
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6