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

• ChemBase编号: 383622
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C1(C(=O)N(CC)CC)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C24H37N3O/c1-3-25(4-2)24(28)21-10-7-13-27(18-21)22-11-14-26(15-12-22)23-16-19-8-5-6-9-20(19)17-23/h5-6,8-9,21-23H,3-4,7,10-18H2,1-2H3
• InChIKey: DBAXKAUFADUOOV-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,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-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): -2.6900835
• LogD (pH = 7.4): -0.23430271
• Log P: 2.9128091
• 摩尔折射率: 117.1273 cm^3
• 极化性: 45.417667 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3