1-(4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 843413
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)c1nccn1CC1CC1)C)C(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-13-18(14(2)23-19(13)15(3)26)21(27)24-9-6-17(7-10-24)20-22-8-11-25(20)12-16-4-5-16/h8,11,16-17,23H,4-7,9-10,12H2,1-3H3
• InChIKey: KBZHUDHODUCJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-[4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.471304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1399517
• LogD (pH = 7.4): 1.7897832
• Log P: 1.8203039
• 摩尔折射率: 106.1902 cm^3
• 极化性: 39.59352 Å^3
• 极化表面积: 70.99 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: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5