4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 365793
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: C(=O)(N(CC1OCCCC1)C)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C25H38N2O4/c1-26(18-22-9-5-6-16-30-22)25(28)19-10-11-23(24(17-19)29-2)31-21-12-14-27(15-13-21)20-7-3-4-8-20/h10-11,17,20-22H,3-9,12-16,18H2,1-2H3
• InChIKey: ZMUSLPGRTKQVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-(oxan-2-ylmethyl)benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16214965
• LogD (pH = 7.4): 1.1849943
• Log P: 3.2005613
• 摩尔折射率: 122.5762 cm^3
• 极化性: 47.694992 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6