1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 833412
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H29N5O2/c1-22-9-6-21-19(22)16-24-10-12-25(13-11-24)20(26)17-4-7-23(8-5-17)15-18-3-2-14-27-18/h2-3,6,9,14,17H,4-5,7-8,10-13,15-16H2,1H3
• InChIKey: VJPBCDLYHSALTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8337324
• LogD (pH = 7.4): -0.47796607
• Log P: 0.43837458
• 摩尔折射率: 104.8303 cm^3
• 极化性: 40.266415 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5