1-cyclopropyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 436084
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(CC(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c22-21(23,24)15-2-1-3-18(12-15)29-17-8-10-25(11-9-17)20(28)14-4-7-19(27)26(13-14)16-5-6-16/h1-3,12,14,16-17H,4-11,13H2
• InChIKey: JBVHDSKQUNIJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1033204
• LogD (pH = 7.4): 2.103321
• Log P: 2.103321
• 摩尔折射率: 100.6262 cm^3
• 极化性: 38.15306 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4