N-cyclopentyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 509615
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C2CN(C(=O)NC3CCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)11-6-13-23-14-10-20-18(23)16-7-5-12-24(15-16)19(25)21-17-8-3-4-9-17/h10,14,16-17H,3-9,11-13,15H2,1-2H3,(H,21,25)
• InChIKey: VMQDBCFSVVJAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-cyclopentyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6888893
• LogD (pH = 7.4): -0.87546724
• Log P: 1.3943809
• 摩尔折射率: 101.0648 cm^3
• 极化性: 38.938534 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6