N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 406353
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4/c1-3-9-24-15(2)16(12-21-24)13-23-10-5-8-19(14-23)22-18-7-4-6-17(20)11-18/h4,6-7,11-12,19,22H,3,5,8-10,13-14H2,1-2H3
• InChIKey: UCXHGEYWUNHKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3-fluorophenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.984606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6021798
• LogD (pH = 7.4): 2.3748438
• Log P: 3.3041599
• 摩尔折射率: 109.6368 cm^3
• 极化性: 36.57064 Å^3
• 极化表面积: 33.09 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: 4.02
• LOG S: -4.6
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4