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

• ChemBase编号: 562417
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCCC(=O)OC)CCCN(C)C)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C26H41N3O3/c1-27(2)14-7-15-29(25(30)10-6-11-26(31)32-3)20-21-12-16-28(17-13-21)24-18-22-8-4-5-9-23(22)19-24/h4-5,8-9,21,24H,6-7,10-20H2,1-3H3
• InChIKey: QOZCCSXCUGEACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)butanoate
• IUPAC传统名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)butanoate
• 别名: methyl 5-{{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}[3-(dimethylamino)propyl]amino}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.203708
• LogD (pH = 7.4): -1.506181
• Log P: 2.5111904
• 摩尔折射率: 130.0237 cm^3
• 极化性: 50.57364 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10