1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 538596
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C1(C(=O)N(CCOC)CC)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C25H39N3O2/c1-3-26(15-16-30-2)25(29)22-9-6-12-28(19-22)23-10-13-27(14-11-23)24-17-20-7-4-5-8-21(20)18-24/h4-5,7-8,22-24H,3,6,9-19H2,1-2H3
• InChIKey: AXPBCGOOVYSESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0938668
• LogD (pH = 7.4): -0.6380858
• Log P: 2.5090256
• 摩尔折射率: 123.4222 cm^3
• 极化性: 47.936855 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7