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

• ChemBase编号: 675650
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1nccn1C
• InChI: InChI=1S/C25H35N5O/c1-28-14-10-26-24(28)17-27-25(31)21-7-4-11-30(18-21)22-8-12-29(13-9-22)23-15-19-5-2-3-6-20(19)16-23/h2-3,5-6,10,14,21-23H,4,7-9,11-13,15-18H2,1H3,(H,27,31)
• InChIKey: BILAHSCMNRHNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.198613
• LogD (pH = 7.4): -1.3136549
• Log P: 1.8783627
• 摩尔折射率: 124.5245 cm^3
• 极化性: 48.04266 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.2
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5