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

• ChemBase编号: 762127
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nnn(c1)C1CCN(C(=O)N[C@H](c2ccccc2)C)CC1)C(N)(CC)CC
• Canonical SMILES: CCC(c1nnn(c1)C1CCN(CC1)C(=O)N[C@H](c1ccccc1)C)(CC)N
• InChI: InChI=1S/C21H32N6O/c1-4-21(22,5-2)19-15-27(25-24-19)18-11-13-26(14-12-18)20(28)23-16(3)17-9-7-6-8-10-17/h6-10,15-16,18H,4-5,11-14,22H2,1-3H3,(H,23,28)/t16-/m0/s1
• InChIKey: ICTALLYIBZQCDJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(3-aminopentan-3-yl)-1,2,3-triazol-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• 别名: 4-[4-(1-amino-1-ethylpropyl)-1H-1,2,3-triazol-1-yl]-N-[(1S*)-1-phenylethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.62584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30727533
• LogD (pH = 7.4): 1.0939949
• Log P: 2.5589244
• 摩尔折射率: 121.8519 cm^3
• 极化性: 42.928375 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.34
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6