4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,4-dioxan-2-ylmethyl)-3-methoxybenzamide

• ChemBase编号: 830167
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCC3OCCOC3)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C23H34N2O5/c1-27-22-14-17(23(26)24-15-20-16-28-12-13-29-20)6-7-21(22)30-19-8-10-25(11-9-19)18-4-2-3-5-18/h6-7,14,18-20H,2-5,8-13,15-16H2,1H3,(H,24,26)
• InChIKey: RAXNDUKTMUZXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,4-dioxan-2-ylmethyl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,4-dioxan-2-ylmethyl)-3-methoxybenzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(1,4-dioxan-2-ylmethyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.667997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4548811
• LogD (pH = 7.4): -0.10821021
• Log P: 1.9080187
• 摩尔折射率: 114.612 cm^3
• 极化性: 44.723476 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.84
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6