2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxybutyl)-5-methoxybenzamide

• ChemBase编号: 556186
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c1(C(=O)NCC(O)CC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-3-17(25)15-23-22(26)20-14-19(27-2)8-9-21(20)28-18-10-12-24(13-11-18)16-6-4-5-7-16/h8-9,14,16-18,25H,3-7,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: OCMLPOWKTLTZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxybutyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxybutyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-hydroxybutyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.666079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0102454
• LogD (pH = 7.4): 0.31004494
• Log P: 2.362723
• 摩尔折射率: 110.0589 cm^3
• 极化性: 42.829636 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.2
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6