(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 554429
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc3c(OCCO3)cc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N4O3/c28-20-17-25(16-18-4-5-21-22(15-18)30-14-13-29-21)8-6-19(20)26-9-11-27(12-10-26)23-3-1-2-7-24-23/h1-5,7,15,19-20,28H,6,8-14,16-17H2/t19-,20-/m1/s1
• InChIKey: VUZGEROYXXIJCY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6546848
• LogD (pH = 7.4): 0.8258012
• Log P: 1.8793114
• 摩尔折射率: 116.8115 cm^3
• 极化性: 45.099102 Å^3
• 极化表面积: 61.3 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: 1
• Log P: 1.89
• LOG S: -2.67
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4