3-(2-methoxyphenyl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 349919
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C25H31NO4/c1-18(2)30-22-11-6-9-20(16-22)25(28)21-10-7-15-26(17-21)24(27)14-13-19-8-4-5-12-23(19)29-3/h4-6,8-9,11-12,16,18,21H,7,10,13-15,17H2,1-3H3
• InChIKey: BJLBJUPXRDTFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.13727
• LogD (pH = 7.4): 4.13727
• Log P: 4.13727
• 摩尔折射率: 117.721 cm^3
• 极化性: 45.744465 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.91
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6