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

• ChemBase编号: 414360
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(C(=O)NCC2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-21-6-7-23(22(16-21)24(27)25-17-18-10-14-29-15-11-18)30-20-8-12-26(13-9-20)19-4-2-3-5-19/h6-7,16,18-20H,2-5,8-15,17H2,1H3,(H,25,27)
• InChIKey: AUFXZULHLAXNBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8374723
• LogD (pH = 7.4): 0.482768
• Log P: 2.5355146
• 摩尔折射率: 118.1173 cm^3
• 极化性: 45.85544 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.54
• LOG S: -4.49
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6