2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 699090
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)Cc3cn(cc3)C)CC2)ccc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29N3O4/c1-24-8-5-18(17-24)15-22(27)25-9-6-20(7-10-25)30-21-4-2-3-19(16-21)23(28)26-11-13-29-14-12-26/h2-5,8,16-17,20H,6-7,9-15H2,1H3
• InChIKey: QIIQBFKJMWNYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-[3-({1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2866669
• LogD (pH = 7.4): 1.286667
• Log P: 1.286667
• 摩尔折射率: 114.5672 cm^3
• 极化性: 43.614376 Å^3
• 极化表面积: 64.01 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: 2.46
• LOG S: -3.41
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5