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

• ChemBase编号: 365144
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(cnc1)CCOC)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C17H29N3O2/c1-22-8-7-20-14-18-10-16(20)11-19-6-2-5-17(12-19,13-21)9-15-3-4-15/h10,14-15,21H,2-9,11-13H2,1H3
• InChIKey: AHNATURQZBEWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4328704
• LogD (pH = 7.4): 0.18399078
• Log P: 0.91787344
• 摩尔折射率: 88.108 cm^3
• 极化性: 34.221443 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.73
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8