N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 793498
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-26-13-12-20(18(15-26)14-17-8-4-2-5-9-17)23-22(28)21-16-27(25-24-21)19-10-6-3-7-11-19/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H,23,28)/t18-,20+/m0/s1
• InChIKey: BULLJFWARUKRRS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.831736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34901112
• LogD (pH = 7.4): 2.058551
• Log P: 3.3641696
• 摩尔折射率: 122.4992 cm^3
• 极化性: 42.62482 Å^3
• 极化表面积: 63.05 Å^2