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

• ChemBase编号: 590240
• 分子式: C23H36N2O2S
• 平均质量: 404.60914
• 单一同位素质量: 404.2497494
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C23H36N2O2S/c26-23(24-16-20-6-3-15-27-20)10-7-18-11-13-25(14-12-18)17-21-8-9-22(28-21)19-4-1-2-5-19/h8-9,18-20H,1-7,10-17H2,(H,24,26)
• InChIKey: XYUBHYGTCNDJIW-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-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.8542795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8710711
• LogD (pH = 7.4): 2.342061
• Log P: 4.171987
• 摩尔折射率: 115.4739 cm^3
• 极化性: 45.126877 Å^3
• 极化表面积: 41.57 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: 4.47
• LOG S: -5.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8