[3-(3-methylbut-2-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 593926
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(N2CC(CC=C(C)C)(CO)CCC2)CC1)c1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1)CC=C(C)C
• InChI: InChI=1S/C22H33N3O2/c1-18(2)4-10-22(17-26)9-3-13-25(16-22)20-7-14-24(15-8-20)21(27)19-5-11-23-12-6-19/h4-6,11-12,20,26H,3,7-10,13-17H2,1-2H3
• InChIKey: IMVQGKNVJDQKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [1'-isonicotinoyl-3-(3-methylbut-2-en-1-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7412243
• LogD (pH = 7.4): -0.35357964
• Log P: 1.6080862
• 摩尔折射率: 110.212 cm^3
• 极化性: 42.17502 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5