4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 607522
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H35N3O4/c28-24(27-11-13-29-14-12-27)20-3-9-26(10-4-20)21-5-7-25(8-6-21)18-19-1-2-22-23(17-19)31-16-15-30-22/h1-2,17,20-21H,3-16,18H2
• InChIKey: IPPFRIDOORUROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.519712
• LogD (pH = 7.4): -1.4735191
• Log P: 0.94960093
• 摩尔折射率: 120.0812 cm^3
• 极化性: 46.87086 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.39
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4