dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 321325
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)12-6-13-26-16-11-24-22(26)19-9-14-27(15-10-19)23(28)21-17-20(21)18-7-4-3-5-8-18/h3-5,7-8,11,16,19-21H,6,9-10,12-15,17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: FBEKQPWWFSHVMN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-[2-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9027203
• LogD (pH = 7.4): -0.0773289
• Log P: 2.1942604
• 摩尔折射率: 113.275 cm^3
• 极化性: 43.72027 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7