(1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 642995
• 分子式: C24H29F3N4
• 平均质量: 430.5090696
• 单一同位素质量: 430.23443161
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N4/c1-30(17-23-28-21-9-2-3-10-22(21)29-23)15-19-7-5-12-31(16-19)13-11-18-6-4-8-20(14-18)24(25,26)27/h2-4,6,8-10,14,19H,5,7,11-13,15-17H2,1H3,(H,28,29)
• InChIKey: BPJLCOUSJPZBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.486596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19393702
• LogD (pH = 7.4): 2.4368474
• Log P: 4.5695467
• 摩尔折射率: 118.3498 cm^3
• 极化性: 45.788948 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.09
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7