(3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 555826
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@H]1(N2CCC(CC2)Oc2cnccc2)[C@H](CN(C1)Cc1occc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)Oc1cccnc1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c23-19-14-21(12-17-4-2-10-24-17)13-18(19)22-8-5-15(6-9-22)25-16-3-1-7-20-11-16/h1-4,7,10-11,15,18-19,23H,5-6,8-9,12-14H2/t18-,19-/m0/s1
• InChIKey: PLVZLWVZKROPTA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-furylmethyl)-4-[4-(3-pyridinyloxy)-1-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2286425
• LogD (pH = 7.4): -0.38389838
• Log P: 0.6859797
• 摩尔折射率: 94.5017 cm^3
• 极化性: 37.19755 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.38
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5