N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 559753
• 分子式: C28H33FN2O4
• 平均质量: 480.5710232
• 单一同位素质量: 480.24243577
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C28H33FN2O4/c1-30(28(32)26-8-5-15-35-26)25(17-20-6-4-7-23(16-20)33-2)22-11-13-31(14-12-22)19-21-9-10-24(29)27(18-21)34-3/h4-10,15-16,18,22,25H,11-14,17,19H2,1-3H3
• InChIKey: OOPKDMCRNCIXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0641062
• LogD (pH = 7.4): 3.8157368
• Log P: 4.4436255
• 摩尔折射率: 134.383 cm^3
• 极化性: 51.28488 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.25
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7