N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 361616
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1)C)C
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H32N4O/c1-16-20(17(2)26(4)24-16)10-11-22(27)23-21-12-13-25(3)15-19(21)14-18-8-6-5-7-9-18/h5-9,19,21H,10-15H2,1-4H3,(H,23,27)/t19-,21+/m0/s1
• InChIKey: ZRLVTULPJCYINQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.823727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7810869
• LogD (pH = 7.4): 0.8929009
• Log P: 2.3155901
• 摩尔折射率: 121.8936 cm^3
• 极化性: 42.441803 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: 2.61
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6