{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 416500
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: n1(c(CN2CC(CC=C)(CO)CCC2)cnc1)C1CC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H25N3O/c1-2-6-16(12-20)7-3-8-18(11-16)10-15-9-17-13-19(15)14-4-5-14/h2,9,13-14,20H,1,3-8,10-12H2
• InChIKey: LISDTAMKPUBCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2367046
• LogD (pH = 7.4): 0.38697976
• Log P: 1.3031323
• 摩尔折射率: 81.5734 cm^3
• 极化性: 31.445736 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: 0.71
• LOG S: -0.81
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6