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

• ChemBase编号: 847539
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H35N3O3/c28-24(27-9-1-2-10-27)20-5-13-26(14-6-20)21-7-11-25(12-8-21)18-19-3-4-22-23(17-19)30-16-15-29-22/h3-4,17,20-21H,1-2,5-16,18H2
• InChIKey: UUUILGXEHYNLSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.895414
• LogD (pH = 7.4): -0.84922117
• Log P: 1.5738989
• 摩尔折射率: 118.5477 cm^3
• 极化性: 46.172405 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.72
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4