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

• ChemBase编号: 786014
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(c(CN2CC(CO)(CCC2)CCOC)cnc1)C1CC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-21-8-6-16(12-20)5-2-7-18(11-16)10-15-9-17-13-19(15)14-3-4-14/h9,13-14,20H,2-8,10-12H2,1H3
• InChIKey: BTMVAPUZUUKXEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9515934
• LogD (pH = 7.4): -0.3396925
• Log P: 0.36899948
• 摩尔折射率: 83.6082 cm^3
• 极化性: 32.381466 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: 0.08
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7