1-(2,3-difluoro-4-methylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 782821
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H23F2N3O/c1-12(2)24-11-8-22-18(24)14-6-9-23(10-7-14)19(25)15-5-4-13(3)16(20)17(15)21/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
• InChIKey: AJTIORQEFRXWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-4-methylbenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(2,3-difluoro-4-methylbenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6724875
• LogD (pH = 7.4): 3.312354
• Log P: 3.3414195
• 摩尔折射率: 93.6596 cm^3
• 极化性: 34.631557 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3