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

• ChemBase编号: 832268
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N(CCO)CC)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C24H37N3O2/c1-2-25(14-15-28)24(29)21-8-5-11-27(18-21)22-9-12-26(13-10-22)23-16-19-6-3-4-7-20(19)17-23/h3-4,6-7,21-23,28H,2,5,8-18H2,1H3
• InChIKey: KFNYBAMPOLQWDD-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-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-ethyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-N-(2-hydroxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7369933
• LogD (pH = 7.4): -1.2812123
• Log P: 1.8658991
• 摩尔折射率: 118.671 cm^3
• 极化性: 46.01957 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.65
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6