5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methoxyphenyl)methyl]benzamide

• ChemBase编号: 336179
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: c1(C(=O)NCc2cc(OC)ccc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H31ClN2O3/c1-30-22-8-4-5-18(15-22)17-27-25(29)23-16-19(26)9-10-24(23)31-21-11-13-28(14-12-21)20-6-2-3-7-20/h4-5,8-10,15-16,20-21H,2-3,6-7,11-14,17H2,1H3,(H,27,29)
• InChIKey: OBEOBWDXVZLLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methoxyphenyl)methyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methoxyphenyl)methyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(3-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.656966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0757848
• LogD (pH = 7.4): 2.4133832
• Log P: 4.4422455
• 摩尔折射率: 124.2412 cm^3
• 极化性: 48.132732 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6