3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)propanamide

• ChemBase编号: 434970
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(C(=O)N(CCC(=O)N)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCC(=O)N)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O4/c1-24(12-11-21(23)26)22(27)19-15-18(28-2)7-8-20(19)29-17-9-13-25(14-10-17)16-5-3-4-6-16/h7-8,15-17H,3-6,9-14H2,1-2H3,(H2,23,26)
• InChIKey: RHKIDHWFWZPFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)propanamide
• IUPAC传统名: 3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.381881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1273084
• LogD (pH = 7.4): -0.8064631
• Log P: 1.2454572
• 摩尔折射率: 112.3267 cm^3
• 极化性: 43.42813 Å^3
• 极化表面积: 85.1 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: 1
• Log P: 2.06
• LOG S: -3.9
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8