4-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 707658
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(c2n(CC3CN(CC3)CCOC)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: COCCN1CCC(C1)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H29N7O/c1-26-11-10-23-8-4-15(12-23)13-24-9-7-20-18(24)17-14-25(22-21-17)16-2-5-19-6-3-16/h7,9,14-16,19H,2-6,8,10-13H2,1H3
• InChIKey: CMTOMOKLVBJTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 4-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.4408216
• LogD (pH = 7.4): -4.528761
• Log P: 0.21723427
• 摩尔折射率: 122.6687 cm^3
• 极化性: 39.426567 Å^3
• 极化表面积: 73.03 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: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.5
• 极化表面积: 73.03 Å^2
• 可自由旋转的化学键: 7