2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 496463
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(=O)CC2CCOCC2)C(c2sc(C(=O)N3CCCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCCC1)CC1CCOCC1
• InChI: InChI=1S/C21H30N2O3S/c24-20(15-16-8-13-26-14-9-16)23-12-4-5-17(23)18-6-7-19(27-18)21(25)22-10-2-1-3-11-22/h6-7,16-17H,1-5,8-15H2
• InChIKey: OBBSDWMJGFLWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(oxan-4-yl)-1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-({5-[1-(tetrahydro-2H-pyran-4-ylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4103875
• LogD (pH = 7.4): 2.410388
• Log P: 2.410388
• 摩尔折射率: 107.0967 cm^3
• 极化性: 41.03803 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4