1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine

• ChemBase编号: 517480
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: C(=O)(N1CCC(C(F)(F)F)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)17-6-10-24(11-7-17)18(25)16-3-1-2-15(13-16)12-14-4-8-23-9-5-14/h1-3,13-14,17,23H,4-12H2
• InChIKey: ZRFCCCNZRJGVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine
• IUPAC传统名: 1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine
• 别名: 1-[3-(4-piperidinylmethyl)benzoyl]-4-(trifluoromethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0039849137
• LogD (pH = 7.4): 0.46089497
• Log P: 3.2355514
• 摩尔折射率: 92.5003 cm^3
• 极化性: 34.43786 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4