N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 467971
• 分子式: C20H36N2O2S
• 平均质量: 368.57704
• 单一同位素质量: 368.2497494
• SMILES: N(C(=O)CCSC)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CSCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H36N2O2S/c1-25-14-10-20(23)22(16-19-7-4-13-24-19)15-17-8-11-21(12-9-17)18-5-2-3-6-18/h17-19H,2-16H2,1H3
• InChIKey: LAHQSZNTMNFGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(methylthio)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71865857
• LogD (pH = 7.4): 0.23532587
• Log P: 2.735905
• 摩尔折射率: 106.2775 cm^3
• 极化性: 41.86565 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.23
• LOG S: -3.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7