N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 478771
• 分子式: C17H19ClN2OS
• 平均质量: 334.86356
• 单一同位素质量: 334.09066192
• SMILES: c1(C(=O)NCC2CN(Cc3cc(Cl)ccc3)CC2)cscc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C17H19ClN2OS/c18-16-3-1-2-13(8-16)10-20-6-4-14(11-20)9-19-17(21)15-5-7-22-12-15/h1-3,5,7-8,12,14H,4,6,9-11H2,(H,19,21)
• InChIKey: VRIUTNAQSQNQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-{[1-(3-chlorobenzyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.661868
• LogD (pH = 7.4): 2.4347863
• Log P: 3.240917
• 摩尔折射率: 92.1256 cm^3
• 极化性: 35.130962 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.28
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5