4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxybutan-2-yl)benzamide

• ChemBase编号: 503169
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1)CC
• InChI: InChI=1S/C23H36N2O4/c1-4-18(16-27-2)24-23(26)17-9-10-21(22(15-17)28-3)29-20-11-13-25(14-12-20)19-7-5-6-8-19/h9-10,15,18-20H,4-8,11-14,16H2,1-3H3,(H,24,26)
• InChIKey: OXUKFFBCQVIXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxybutan-2-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1-methoxybutan-2-yl)benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-[1-(methoxymethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.77025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35702077
• LogD (pH = 7.4): 0.9897239
• Log P: 3.0058496
• 摩尔折射率: 114.8101 cm^3
• 极化性: 44.74106 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6