3-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 550763
• 分子式: C22H34ClN3O
• 平均质量: 391.97786
• 单一同位素质量: 391.2390404
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3ccc(Cl)cc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H34ClN3O/c1-2-26-13-3-4-21(26)16-24-22(27)10-7-18-11-14-25(15-12-18)17-19-5-8-20(23)9-6-19/h5-6,8-9,18,21H,2-4,7,10-17H2,1H3,(H,24,27)
• InChIKey: DRXWBTLUMCLSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(4-chlorobenzyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.047752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4140806
• LogD (pH = 7.4): 1.0118661
• Log P: 3.4827185
• 摩尔折射率: 113.6613 cm^3
• 极化性: 44.45684 Å^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -3.42