3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 314833
• 分子式: C18H25ClN2O3S
• 平均质量: 384.9207
• 单一同位素质量: 384.12744135
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)c(ccs1)Cl
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H25ClN2O3S/c19-15-7-11-25-17(15)18(23)21-8-5-13(6-9-21)3-4-16(22)20-12-14-2-1-10-24-14/h7,11,13-14H,1-6,8-10,12H2,(H,20,22)
• InChIKey: FAEIDKAGXJRCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Log P: 2.3297675
• 摩尔折射率: 99.1561 cm^3
• 极化性: 38.19988 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.069565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3297675
• LogD (pH = 7.4): 2.3297675

Provided by Chembridge

• Log P: 1.93
• LOG S: -4.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1