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

• ChemBase编号: 331413
• 分子式: C28H31FN2O2
• 平均质量: 446.5563432
• 单一同位素质量: 446.23695646
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C28H31FN2O2/c29-25-10-5-4-9-23(25)20-30-16-14-22(15-17-30)26(19-21-7-2-1-3-8-21)31(24-12-13-24)28(32)27-11-6-18-33-27/h1-11,18,22,24,26H,12-17,19-20H2
• InChIKey: SWVBUZIDQVFHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2-fluorobenzyl)-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): 2.7253647
• LogD (pH = 7.4): 4.492864
• Log P: 5.2245326
• 摩尔折射率: 128.6678 cm^3
• 极化性: 49.192055 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: 4.62
• LOG S: -4.33
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8