{3-[(3-methoxyphenyl)methyl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 824994
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)c1ccc(o1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H29NO4/c1-19-10-11-24(31-19)21-7-4-8-22(15-21)25(29)27-13-5-12-26(17-27,18-28)16-20-6-3-9-23(14-20)30-2/h3-4,6-11,14-15,28H,5,12-13,16-18H2,1-2H3
• InChIKey: SHHTZDZVSLUWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[3-(5-methyl-2-furyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9115415
• LogD (pH = 7.4): 3.9115417
• Log P: 3.9115417
• 摩尔折射率: 121.5522 cm^3
• 极化性: 47.639057 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.8
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5