3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 506616
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(N(C)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H28N4O/c1-23(2)19-7-3-5-17(13-19)21(26)25-11-4-6-18(15-25)20-22-10-12-24(20)14-16-8-9-16/h3,5,7,10,12-13,16,18H,4,6,8-9,11,14-15H2,1-2H3
• InChIKey: HSOCUPGMHFTHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• 别名: 3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1398044
• LogD (pH = 7.4): 2.7848637
• Log P: 2.8137398
• 摩尔折射率: 105.2348 cm^3
• 极化性: 39.42414 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5