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

• ChemBase编号: 847017
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H28N4OS/c1-15-21-10-14-23(15)11-6-16-7-12-24(13-8-16)20(25)19-5-4-18(26-19)17-3-2-9-22-17/h4-5,10,14,16-17,22H,2-3,6-9,11-13H2,1H3
• InChIKey: BODACRVRLCXCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9704459
• LogD (pH = 7.4): -0.060366783
• Log P: 2.2058413
• 摩尔折射率: 105.3722 cm^3
• 极化性: 40.2513 Å^3
• 极化表面积: 50.16 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: 1.68
• LOG S: -3.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5