N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 592126
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: C(=O)(c1ncc(nc1)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1ncc(nc1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H37N5O/c1-20-17-28-25(18-27-20)26(32)31(12-6-11-29(2)3)19-21-9-13-30(14-10-21)24-15-22-7-4-5-8-23(22)16-24/h4-5,7-8,17-18,21,24H,6,9-16,19H2,1-3H3
• InChIKey: RHTTZYPZGGGMAL-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]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methylpyrazine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.682982
• LogD (pH = 7.4): -1.9854485
• Log P: 2.031915
• 摩尔折射率: 130.3365 cm^3
• 极化性: 49.96411 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7