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

• ChemBase编号: 771383
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)NC1CCOC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC1CCOC1
• InChI: InChI=1S/C22H32N2O4/c1-26-21-14-16(22(25)23-17-10-13-27-15-17)6-7-20(21)28-19-8-11-24(12-9-19)18-4-2-3-5-18/h6-7,14,17-19H,2-5,8-13,15H2,1H3,(H,23,25)
• InChIKey: XVHXMSUQBQVIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(oxolan-3-yl)benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.768913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3479156
• LogD (pH = 7.4): -0.0011691322
• Log P: 2.014954
• 摩尔折射率: 108.4339 cm^3
• 极化性: 42.17657 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.95
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5