2-[4-(propan-2-yl)morpholin-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 333248
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-15(2)21-9-10-23-16(13-21)12-18(22)20-7-5-19(6-8-20)14-17-4-3-11-24-17/h3-4,11,15-16H,5-10,12-14H2,1-2H3
• InChIKey: MTJBIAPPMGSNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yl)morpholin-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-oxo-2-[4-(2-thienylmethyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.797408
• LogD (pH = 7.4): 1.1716346
• Log P: 1.6446987
• 摩尔折射率: 97.8524 cm^3
• 极化性: 38.260735 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5