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

• ChemBase编号: 785921
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C24H33N3OS/c28-24(26-17-20-4-3-13-25-16-20)10-7-19-11-14-27(15-12-19)18-22-8-9-23(29-22)21-5-1-2-6-21/h3-4,8-9,13,16,19,21H,1-2,5-7,10-12,14-15,17-18H2,(H,26,28)
• InChIKey: LXIDOJXPPWYKHP-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-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.483029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88674366
• LogD (pH = 7.4): 2.429259
• Log P: 4.260199
• 摩尔折射率: 119.6749 cm^3
• 极化性: 46.490845 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8