1-(3-methylbutanoyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 630603
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)CC(C)C)CCC(C(=O)N(Cc2sc(cc2)C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)C(=O)CC(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H30N2O2S/c1-5-10-22(14-18-7-6-16(4)25-18)20(24)17-8-11-21(12-9-17)19(23)13-15(2)3/h5-7,15,17H,1,8-14H2,2-4H3
• InChIKey: SBNDNYIKJLYBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutanoyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-methylbutanoyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-1-(3-methylbutanoyl)-N-[(5-methyl-2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5771718
• LogD (pH = 7.4): 3.5771728
• Log P: 3.5771728
• 摩尔折射率: 103.7548 cm^3
• 极化性: 39.80987 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7