{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 554321
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)22-11-8-17(9-12-22)20(25)23-13-6-16(7-14-23)19(24)18-5-3-4-10-21-18/h3-5,10,15-17,19,24H,6-9,11-14H2,1-2H3
• InChIKey: PGHOWBXEZDPFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: [1-(1-isopropylpiperidine-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(1-isopropylpiperidin-4-yl)carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1286983
• LogD (pH = 7.4): -0.67108345
• Log P: 1.2559618
• 摩尔折射率: 99.3741 cm^3
• 极化性: 38.94462 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.35
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4