1-(3-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 411457
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H20ClN3OS/c18-14-5-10-23-15(14)17(22)20-7-3-13(4-8-20)16-19-6-9-21(16)11-12-1-2-12/h5-6,9-10,12-13H,1-4,7-8,11H2
• InChIKey: VOKLTDGCENJUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-chloro-2-thienyl)carbonyl]-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3863626
• LogD (pH = 7.4): 3.036197
• Log P: 3.0667145
• 摩尔折射率: 92.6549 cm^3
• 极化性: 35.215492 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4