N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 602495
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2nccnc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCc1cnccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H39N5O/c1-30(2)14-5-15-32(27(33)9-8-25-20-28-12-13-29-25)21-22-10-16-31(17-11-22)26-18-23-6-3-4-7-24(23)19-26/h3-4,6-7,12-13,20,22,26H,5,8-11,14-19,21H2,1-2H3
• InChIKey: RKBVQOCJKUPYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyrazin-2-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9015584
• LogD (pH = 7.4): -2.204027
• Log P: 1.8133445
• 摩尔折射率: 134.3456 cm^3
• 极化性: 52.096436 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9