[1-(2-methoxyphenyl)propan-2-yl](methyl){2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 840292
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)CCN(C(Cc1c(OC)cccc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1CC(N(CCn1nnc(c1)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-17(15-18-9-5-6-10-20(18)28-3)24(2)13-14-26-16-19(22-23-26)21(27)25-11-7-4-8-12-25/h5-6,9-10,16-17H,4,7-8,11-15H2,1-3H3
• InChIKey: DVKFSDCCXDABFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)propan-2-yl](methyl){2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [1-(2-methoxyphenyl)propan-2-yl](methyl){2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14532673
• LogD (pH = 7.4): 1.5736736
• Log P: 2.8451216
• 摩尔折射率: 122.2289 cm^3
• 极化性: 42.116085 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7