1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 765631
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCSC)CC1)CC1CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H25N3OS/c1-21-11-6-15(20)18-8-4-14(5-9-18)16-17-7-10-19(16)12-13-2-3-13/h7,10,13-14H,2-6,8-9,11-12H2,1H3
• InChIKey: TZXADHSYICDAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0734051
• LogD (pH = 7.4): 1.7232398
• Log P: 1.7537574
• 摩尔折射率: 87.3709 cm^3
• 极化性: 33.812183 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6