N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 490080
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1ccc(CN2CCCCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H32N4O/c1-17-21(18(2)24-23-17)8-7-13-25(3)22(27)20-11-9-19(10-12-20)16-26-14-5-4-6-15-26/h9-12H,4-8,13-16H2,1-3H3,(H,23,24)
• InChIKey: DKESFXCPGRJAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.19853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.020098144
• LogD (pH = 7.4): 1.6014166
• Log P: 3.1558197
• 摩尔折射率: 113.0117 cm^3
• 极化性: 42.29802 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 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: 52.23 Å^2
• 可自由旋转的化学键: 7