N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 646970
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: s1c(C(=O)NCC2CCN(CC2)C(C)C)ccc1C1NCCC1
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C18H29N3OS/c1-13(2)21-10-7-14(8-11-21)12-20-18(22)17-6-5-16(23-17)15-4-3-9-19-15/h5-6,13-15,19H,3-4,7-12H2,1-2H3,(H,20,22)
• InChIKey: IHSWAIOPYZRASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.951569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.205057
• LogD (pH = 7.4): -1.9033382
• Log P: 2.3775861
• 摩尔折射率: 96.6028 cm^3
• 极化性: 37.361763 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5