{1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 630197
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(n(C2CC2)ccn1)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1C1CC1)CC=C(C)C
• InChI: InChI=1S/C18H29N3O/c1-15(2)6-8-18(14-22)7-3-10-20(13-18)12-17-19-9-11-21(17)16-4-5-16/h6,9,11,16,22H,3-5,7-8,10,12-14H2,1-2H3
• InChIKey: LRZBTMXKTYUGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-cyclopropylimidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30513096
• LogD (pH = 7.4): 1.7966079
• Log P: 2.086294
• 摩尔折射率: 90.9784 cm^3
• 极化性: 35.133266 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.6
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6