N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 423061
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H25N5O/c25-19(17-5-1-3-15-4-2-7-21-18(15)17)22-9-14-6-8-24(11-14)12-16-10-20-13-23-16/h1,3,5,10,13-14,21H,2,4,6-9,11-12H2,(H,20,23)(H,22,25)
• InChIKey: VAUWCZVZWBSLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5714165
• LogD (pH = 7.4): 0.9730332
• Log P: 1.4266675
• 摩尔折射率: 100.752 cm^3
• 极化性: 37.272022 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5