(2S)-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-phenylpiperazine

• ChemBase编号: 458471
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H25N5O/c1-28-14-15-30(24(18-28)20-9-3-2-4-10-20)25(31)23-17-29(27-26-23)16-21-12-7-11-19-8-5-6-13-22(19)21/h2-13,17,24H,14-16,18H2,1H3/t24-/m1/s1
• InChIKey: VGZFBJSOAQGTFQ-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-phenylpiperazine
• IUPAC传统名: (2S)-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-2-phenylpiperazine
• 别名: (2S)-4-methyl-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.847574
• LogD (pH = 7.4): 3.97433
• Log P: 4.049382
• 摩尔折射率: 133.2139 cm^3
• 极化性: 47.586098 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4