1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 517791
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C21H31N3O3S/c25-20(16-19-2-1-15-28-19)23-9-5-18(6-10-23)22-7-3-17(4-8-22)21(26)24-11-13-27-14-12-24/h1-2,15,17-18H,3-14,16H2
• InChIKey: KBRARTHORAUHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 4-(4-morpholinylcarbonyl)-1'-(2-thienylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.595645
• LogD (pH = 7.4): -1.0955737
• Log P: 0.68611085
• 摩尔折射率: 110.3942 cm^3
• 极化性: 42.762596 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4