N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 355764
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cc(c(cc2)F)OC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33FN2O3/c1-34-28-19-22(9-12-25(28)30)20-31-15-13-23(14-16-31)26(18-21-6-3-2-4-7-21)32(24-10-11-24)29(33)27-8-5-17-35-27/h2-9,12,17,19,23-24,26H,10-11,13-16,18,20H2,1H3
• InChIKey: JTDSMVVARPYUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.679731
• LogD (pH = 7.4): 4.432643
• Log P: 5.0668616
• 摩尔折射率: 135.131 cm^3
• 极化性: 51.712757 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.31
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8