ethyl 2-(4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 318109
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)CCN1CCCCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C18H29N5O4/c1-2-27-17(24)12-15-14-26-11-10-23(15)18(25)16-13-22(20-19-16)9-8-21-6-4-3-5-7-21/h13,15H,2-12,14H2,1H3
• InChIKey: XCOLHPYMRQPGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl [4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-morpholinyl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3104253
• LogD (pH = 7.4): -0.57582086
• Log P: 0.63204813
• 摩尔折射率: 111.0257 cm^3
• 极化性: 38.265507 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.2
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6