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

• ChemBase编号: 328162
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C1(C(=O)N(CC)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H35N3O/c1-3-24(2)23(27)20-9-6-12-26(17-20)21-10-13-25(14-11-21)22-15-18-7-4-5-8-19(18)16-22/h4-5,7-8,20-22H,3,6,9-17H2,1-2H3
• InChIKey: HCDJXPURGSBPTH-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-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethyl-N-methylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0703712
• LogD (pH = 7.4): -0.6439873
• Log P: 2.5560012
• 摩尔折射率: 112.3787 cm^3
• 极化性: 43.572613 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3