N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 606921
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N[C@H]2[C@H](CN(CC2)C)Cc2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@@H]1CCN(C[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-4-11-25-16(2)19(14-22-25)21(26)23-20-10-12-24(3)15-18(20)13-17-8-6-5-7-9-17/h5-9,14,18,20H,4,10-13,15H2,1-3H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: LZIPDICVPPIKRP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42066476
• LogD (pH = 7.4): 1.2692147
• Log P: 2.638816
• 摩尔折射率: 117.9223 cm^3
• 极化性: 40.467487 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6