[3-(2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]dimethylamine

• ChemBase编号: 579523
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C21H32N4O/c1-23(2)9-3-10-24-13-8-22-20(24)17-6-11-25(12-7-17)21(26)19-15-16-4-5-18(19)14-16/h4-5,8,13,16-19H,3,6-7,9-12,14-15H2,1-2H3/t16-,18+,19-/m1/s1
• InChIKey: WPIPPKGPSVSKLJ-NZSAHSFTSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]dimethylamine
• IUPAC传统名: [3-(2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}imidazol-1-yl)propyl]dimethylamine
• 别名: 3-(2-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6860175
• LogD (pH = 7.4): -0.860624
• Log P: 1.4109652
• 摩尔折射率: 106.245 cm^3
• 极化性: 40.51634 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6