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

• ChemBase编号: 345039
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C)c1occc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H36N2O5/c1-30(29(33)28-10-5-16-36-28)27(20-22-6-3-8-25(18-22)34-2)24-11-13-31(14-12-24)21-23-7-4-9-26(19-23)35-17-15-32/h3-10,16,18-19,24,27,32H,11-15,17,20-21H2,1-2H3
• InChIKey: AAYJXRPXURAJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7166444
• LogD (pH = 7.4): 2.463776
• Log P: 3.6108217
• 摩尔折射率: 140.4589 cm^3
• 极化性: 54.08487 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.36
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 10