N-cyclopentyl-N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide

• ChemBase编号: 634809
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(C(=O)NC1CCCC1)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)NC1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-24(22(27)21(26)23-18-9-4-5-10-18)19-11-6-12-25(15-19)20-13-16-7-2-3-8-17(16)14-20/h2-3,7-8,18-20H,4-6,9-15H2,1H3,(H,23,26)
• InChIKey: ZZNDROGQHFRMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide
• IUPAC传统名: N-cyclopentyl-N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide
• 别名: N'-cyclopentyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 13.129567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.079949945
• LogD (pH = 7.4): 1.6804063
• Log P: 2.7450922
• 摩尔折射率: 106.764 cm^3
• 极化性: 41.393356 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4