3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 731893
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H37N3O/c1-2-26-13-5-8-22(26)18-25-24(28)10-9-19-11-14-27(15-12-19)23-16-20-6-3-4-7-21(20)17-23/h3-4,6-7,19,22-23H,2,5,8-18H2,1H3,(H,25,28)
• InChIKey: OMMHGMZLDDVMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.14544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3049183
• LogD (pH = 7.4): -0.72112054
• Log P: 3.2669907
• 摩尔折射率: 116.5913 cm^3
• 极化性: 45.417667 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6