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

• ChemBase编号: 320788
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc2)cccc3)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H29N5O/c30-23-18-27(17-20-9-8-19-5-1-2-6-21(19)26-20)12-10-22(23)28-13-15-29(16-14-28)24-7-3-4-11-25-24/h1-9,11,22-23,30H,10,12-18H2/t22-,23-/m1/s1
• InChIKey: YSGYUGPXVGUDDU-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6391582
• LogD (pH = 7.4): 1.6951799
• Log P: 2.6053054
• 摩尔折射率: 119.2532 cm^3
• 极化性: 47.44642 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 1.85
• LOG S: -3.22
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4