N,N-dimethyl-2-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}aniline

• ChemBase编号: 493603
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C20H26N2OS/c1-21(2)19-11-4-3-10-18(19)20(23)22-14-6-5-8-16(22)12-13-17-9-7-15-24-17/h3-4,7,9-11,15-16H,5-6,8,12-14H2,1-2H3
• InChIKey: RWDYGKHTRVEKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-2-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-2-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.659667
• LogD (pH = 7.4): 4.6599956
• Log P: 4.66
• 摩尔折射率: 102.1831 cm^3
• 极化性: 38.38797 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5