N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 846213
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H30N2O2S/c1-15-6-7-18(24-15)14-21(17-4-2-3-5-17)19(23)16-8-10-20(11-9-16)12-13-22/h6-7,16-17,22H,2-5,8-14H2,1H3
• InChIKey: NLZKKJGXDYHIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-cyclopentyl-1-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12050465
• LogD (pH = 7.4): 1.6049006
• Log P: 2.8515048
• 摩尔折射率: 99.2499 cm^3
• 极化性: 38.4202 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6