3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 353697
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3ncccc3C)ccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NCCc1ncccc1C
• InChI: InChI=1S/C25H33N3O2/c1-19-6-5-14-26-24(19)11-15-27-25(29)20-7-4-10-23(18-20)30-22-12-16-28(17-13-22)21-8-2-3-9-21/h4-7,10,14,18,21-22H,2-3,8-9,11-13,15-17H2,1H3,(H,27,29)
• InChIKey: JDMGSLSNDMEQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.596458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.096097395
• LogD (pH = 7.4): 1.5173923
• Log P: 3.6101055
• 摩尔折射率: 120.0347 cm^3
• 极化性: 46.46778 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7