N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 625662
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H26N6O3/c1-12-18-14(20-19-12)10-17-16(24)13-2-3-15(23)22(11-13)5-4-21-6-8-25-9-7-21/h13H,2-11H2,1H3,(H,17,24)(H,18,19,20)
• InChIKey: TWVHSHDFYZKIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.046044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1576731
• LogD (pH = 7.4): -1.321212
• Log P: -1.2771193
• 摩尔折射率: 93.0795 cm^3
• 极化性: 35.221813 Å^3
• 极化表面积: 103.45 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: 6
• 质子供体: 2
• Log P: -2.23
• LOG S: -1.16
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 6