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

• ChemBase编号: 715780
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1(nnn(c1)CCN(C1CCN(CC1)CCc1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1CCN(CC1)CCc1ccccc1)CCn1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H36N6O/c1-27(22-11-16-28(17-12-22)15-10-21-8-4-2-5-9-21)18-19-30-20-23(25-26-30)24(31)29-13-6-3-7-14-29/h2,4-5,8-9,20,22H,3,6-7,10-19H2,1H3
• InChIKey: WETOGIPMSLCTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6143167
• LogD (pH = 7.4): 0.016154572
• Log P: 2.613024
• 摩尔折射率: 136.798 cm^3
• 极化性: 47.759033 Å^3
• 极化表面积: 57.5 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: 1.92
• LOG S: -2.77
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8