4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol

• ChemBase编号: 790564
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C20H29N3O2/c24-18(19(8-2-3-9-19)23-13-5-6-14-23)22-15-10-20(25,11-16-22)17-7-1-4-12-21-17/h1,4,7,12,25H,2-3,5-6,8-11,13-16H2
• InChIKey: VVHFACOOPSVYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol
• IUPAC传统名: 4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol
• 别名: 4-pyridin-2-yl-1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8643036
• LogD (pH = 7.4): -0.28887537
• Log P: 1.4316881
• 摩尔折射率: 97.3799 cm^3
• 极化性: 38.21591 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3