4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide

• ChemBase编号: 519600
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(C(=O)N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: C[C@@H](c1ccccc1)NC(=O)N1CCC(CC1)n1nnc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c1-17(18-5-3-2-4-6-18)22-21(28)26-9-7-20(8-10-26)27-16-19(23-24-27)15-25-11-13-29-14-12-25/h2-6,16-17,20H,7-15H2,1H3,(H,22,28)/t17-/m0/s1
• InChIKey: UKYIWZHTZBNFMB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(morpholin-4-ylmethyl)-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• 别名: 4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.793713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99815434
• LogD (pH = 7.4): 1.1078826
• Log P: 1.1094774
• 摩尔折射率: 122.7405 cm^3
• 极化性: 42.90277 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.61
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5