3-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 651500
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H32N6O2/c21-20(28)25-9-3-6-17(13-25)19(27)24-10-7-15(8-11-24)12-26-14-18(22-23-26)16-4-1-2-5-16/h14-17H,1-13H2,(H2,21,28)
• InChIKey: IDYCDOGDJJZNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0707124
• LogD (pH = 7.4): 1.070717
• Log P: 1.0707171
• 摩尔折射率: 117.5716 cm^3
• 极化性: 40.660507 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.42
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4