(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 522068
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: [C@@H]1(N2CCC(CC2)OCc2ncccc2)[C@H](CN(C1)Cc1cn(nc1)C)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)OCc1ccccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H29N5O2/c1-23-11-16(10-22-23)12-24-13-19(20(26)14-24)25-8-5-18(6-9-25)27-15-17-4-2-3-7-21-17/h2-4,7,10-11,18-20,26H,5-6,8-9,12-15H2,1H3/t19-,20-/m0/s1
• InChIKey: HKEJKTWOOWJQLG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinylmethoxy)-1-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9494486
• LogD (pH = 7.4): -1.2261744
• Log P: 0.16851303
• 摩尔折射率: 115.5959 cm^3
• 极化性: 40.75169 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: 0.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6