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

• ChemBase编号: 747672
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cc(c(cc2)O)OCC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O4/c1-2-35-29-20-23(10-13-27(29)33)21-31-16-14-24(15-17-31)26(19-22-7-4-3-5-8-22)32(25-11-12-25)30(34)28-9-6-18-36-28/h3-10,13,18,20,24-26,33H,2,11-12,14-17,19,21H2,1H3
• InChIKey: IQKOYIDMDABMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3145955
• LogD (pH = 7.4): 4.087097
• Log P: 4.8592954
• 摩尔折射率: 141.6441 cm^3
• 极化性: 54.50788 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.9
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8