4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 530520
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-2-27-15-10-25-22(27)17-26-13-8-19(9-14-26)30-21-16-18(24)6-7-20(21)23(29)28-11-4-3-5-12-28/h6-7,10,15-16,19H,2-5,8-9,11-14,17H2,1H3
• InChIKey: JGLISNCUBYTNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6305432
• LogD (pH = 7.4): 2.756769
• Log P: 2.8544376
• 摩尔折射率: 120.3306 cm^3
• 极化性: 46.053627 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5