methyl 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 698271
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)CCC(=O)OC)CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C1CCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN2O3/c1-27-21(26)7-6-20(25)24-12-9-17(10-13-24)18-8-11-23(15-18)14-16-2-4-19(22)5-3-16/h2-5,17-18H,6-15H2,1H3
• InChIKey: ZNLLZLNKPYHFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7440671
• LogD (pH = 7.4): 0.8446891
• Log P: 2.4618
• 摩尔折射率: 107.0262 cm^3
• 极化性: 41.864883 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6