1-{2-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

• ChemBase编号: 788768
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H30N6O/c1-21(18-6-3-2-4-7-18)8-5-11-26(17-21)20(28)19-16-27(24-23-19)15-14-25-12-9-22-10-13-25/h2-4,6-7,16,22H,5,8-15,17H2,1H3
• InChIKey: CTBPCWWHZKJGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine
• IUPAC传统名: 1-{2-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperazine
• 别名: 1-(2-{4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2326608
• LogD (pH = 7.4): 0.0897495
• Log P: 1.9139327
• 摩尔折射率: 121.6994 cm^3
• 极化性: 42.309574 Å^3
• 极化表面积: 66.29 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: 0.84
• LOG S: -3.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5