N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 328960
• 分子式: C28H30F2N2O2
• 平均质量: 464.5468064
• 单一同位素质量: 464.22753465
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2c(ccc(c2)F)F)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1)F
• InChI: InChI=1S/C28H30F2N2O2/c29-23-8-11-25(30)22(18-23)19-31-14-12-21(13-15-31)26(17-20-5-2-1-3-6-20)32(24-9-10-24)28(33)27-7-4-16-34-27/h1-8,11,16,18,21,24,26H,9-10,12-15,17,19H2
• InChIKey: RASRVHGJSCMJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2,5-difluorobenzyl)-4-piperidinyl]-2-phenylethyl}-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.471165
• LogD (pH = 7.4): 5.0656266
• Log P: 5.3672347
• 摩尔折射率: 128.8842 cm^3
• 极化性: 48.860806 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.7
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8