propan-2-yl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 639183
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H29N5O3/c1-13(2)25-17(23)22-6-4-14(5-7-22)16-19-18-15(20(16)3)12-21-8-10-24-11-9-21/h13-14H,4-12H2,1-3H3
• InChIKey: ODZNCJWADMWLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07675335
• LogD (pH = 7.4): 0.1424172
• Log P: 0.14332198
• 摩尔折射率: 96.2991 cm^3
• 极化性: 36.514015 Å^3
• 极化表面积: 72.72 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: 0.55
• LOG S: -1.22
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5