dimethyl({4-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 661691
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H32N4O/c1-5-13-26-17(2)20(15-23-26)22(27)25-14-7-6-8-21(25)19-11-9-18(10-12-19)16-24(3)4/h9-12,15,21H,5-8,13-14,16H2,1-4H3
• InChIKey: KXFYCYZIWNHACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19700283
• LogD (pH = 7.4): 1.8273041
• Log P: 3.353993
• 摩尔折射率: 123.223 cm^3
• 极化性: 42.303185 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6