N-cyclopropyl-3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 376481
• 分子式: C22H35N3OS
• 平均质量: 389.5978
• 单一同位素质量: 389.25008376
• SMILES: s1c(ccc1CN1CCCCC1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C22H35N3OS/c26-22(23-19-7-8-19)11-6-18-5-4-14-25(15-18)17-21-10-9-20(27-21)16-24-12-2-1-3-13-24/h9-10,18-19H,1-8,11-17H2,(H,23,26)
• InChIKey: JJVRWNDRNICFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.613577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4745865
• LogD (pH = 7.4): 0.8270616
• Log P: 3.418259
• 摩尔折射率: 113.3705 cm^3
• 极化性: 44.199776 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8