1-{2-[({4-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one

• ChemBase编号: 346991
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)CCCC1)CCNCc1cc(c(OCC(CN2CCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCCCC2=O)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C22H35N3O4/c1-28-21-14-18(15-23-9-13-25-12-3-2-6-22(25)27)7-8-20(21)29-17-19(26)16-24-10-4-5-11-24/h7-8,14,19,23,26H,2-6,9-13,15-17H2,1H3
• InChIKey: PGJHETFIOKUNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({4-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[({4-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one
• 别名: 1-[2-({4-[2-hydroxy-3-(1-pyrrolidinyl)propoxy]-3-methoxybenzyl}amino)ethyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 14.078952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1313753
• LogD (pH = 7.4): -1.8895861
• Log P: 0.9274697
• 摩尔折射率: 113.5416 cm^3
• 极化性: 44.57069 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 1.6
• LOG S: -1.28
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10