N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 553963
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C24H35N5O/c1-27-17-12-25-23(27)18-26-24(30)21-8-5-13-29(19-21)22-10-15-28(16-11-22)14-9-20-6-3-2-4-7-20/h2-4,6-7,12,17,21-22H,5,8-11,13-16,18-19H2,1H3,(H,26,30)
• InChIKey: YVMRNPXYEFQNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.691596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1060157
• LogD (pH = 7.4): -1.2907867
• Log P: 1.778707
• 摩尔折射率: 121.5447 cm^3
• 极化性: 47.01168 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7