methyl[3-(1H-pyrazol-1-yl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 771978
• 分子式: C22H31F3N4
• 平均质量: 408.5035496
• 单一同位素质量: 408.25008167
• SMILES: C(c1cc(CCN2CC(CN(CCCn3nccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)CCCn1cccn1
• InChI: InChI=1S/C22H31F3N4/c1-27(11-5-14-29-13-4-10-26-29)17-20-7-3-12-28(18-20)15-9-19-6-2-8-21(16-19)22(23,24)25/h2,4,6,8,10,13,16,20H,3,5,7,9,11-12,14-15,17-18H2,1H3
• InChIKey: ZODQHVYLUBVBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1H-pyrazol-1-yl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[3-(pyrazol-1-yl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8019539
• LogD (pH = 7.4): 0.48196507
• Log P: 3.8996565
• 摩尔折射率: 123.3575 cm^3
• 极化性: 41.933475 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.58
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9