3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 736386
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCCOC)CC1)C1CCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2S/c1-25-15-12-22-21(24)9-6-17-10-13-23(14-11-17)16-19-7-8-20(26-19)18-4-2-3-5-18/h7-8,17-18H,2-6,9-16H2,1H3,(H,22,24)
• InChIKey: XAYWUSLTOFKDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.895469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4055066
• LogD (pH = 7.4): 1.8764966
• Log P: 3.7064228
• 摩尔折射率: 108.2627 cm^3
• 极化性: 42.17247 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8