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

• ChemBase编号: 363465
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Cl)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H24ClN5O2/c20-16-3-1-2-15(12-16)13-23-6-4-17(5-7-23)25-14-18(21-22-25)19(26)24-8-10-27-11-9-24/h1-3,12,14,17H,4-11,13H2
• InChIKey: XJTDBHMTMOTKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(3-chlorobenzyl)-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): -0.4491467
• LogD (pH = 7.4): 1.2846699
• Log P: 1.8408962
• 摩尔折射率: 115.7612 cm^3
• 极化性: 39.701183 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4