N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 517495
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)Cc1sccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cc1cccs1
• InChI: InChI=1S/C22H34N2O2S/c25-22(15-21-8-4-14-27-21)24(17-20-7-3-13-26-20)16-18-9-11-23(12-10-18)19-5-1-2-6-19/h4,8,14,18-20H,1-3,5-7,9-13,15-17H2
• InChIKey: GFGIIPRFTQFFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.029580321
• LogD (pH = 7.4): 0.9244038
• Log P: 3.4249828
• 摩尔折射率: 110.8081 cm^3
• 极化性: 43.366505 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7