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

• ChemBase编号: 617122
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(scc(c1)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H33N3O3S/c1-17(26)21-14-18(16-29-21)15-23-6-4-20(5-7-23)24-8-2-19(3-9-24)22(27)25-10-12-28-13-11-25/h14,16,19-20H,2-13,15H2,1H3
• InChIKey: KKIGJLAVXFUUKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6645746
• LogD (pH = 7.4): -0.7548606
• Log P: 0.9069973
• 摩尔折射率: 116.4165 cm^3
• 极化性: 44.975594 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5