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

• ChemBase编号: 574981
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCC(=O)OC)CCCN(C)C)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C25H39N3O3/c1-26(2)13-6-14-28(24(29)9-10-25(30)31-3)19-20-11-15-27(16-12-20)23-17-21-7-4-5-8-22(21)18-23/h4-5,7-8,20,23H,6,9-19H2,1-3H3
• InChIKey: HOXRVXRQRZASPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)propanoate
• 别名: methyl 4-{{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}[3-(dimethylamino)propyl]amino}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.648277
• LogD (pH = 7.4): -1.9507496
• Log P: 2.0666215
• 摩尔折射率: 125.4227 cm^3
• 极化性: 48.73111 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9