4-(1-methyl-1H-imidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 627373
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)([C@H]1N(C2CCN(CC2)C)CCC1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-11-7-17(8-12-22)25-10-3-4-18(25)20(26)24-13-5-16(6-14-24)19-21-9-15-23(19)2/h9,15-18H,3-8,10-14H2,1-2H3/t18-/m0/s1
• InChIKey: APJCURLRPGIPBO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• 别名: 1-methyl-4-((2S)-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-pyrrolidinyl)piperidine (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.990513
• LogD (pH = 7.4): -1.6785876
• Log P: 0.45109513
• 摩尔折射率: 104.5141 cm^3
• 极化性: 40.44221 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3