2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide

• ChemBase编号: 486775
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: c1(C(=O)N(CCC2OCCCC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCC1CCCCO1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H40N2O4/c1-27(15-12-21-9-5-6-18-31-21)26(29)24-19-23(30-2)10-11-25(24)32-22-13-16-28(17-14-22)20-7-3-4-8-20/h10-11,19-22H,3-9,12-18H2,1-2H3
• InChIKey: XGYOKHVJFRIGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11224756
• LogD (pH = 7.4): 1.2085891
• Log P: 3.2605212
• 摩尔折射率: 127.4416 cm^3
• 极化性: 49.53583 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.59
• LOG S: -4.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7