N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide

• ChemBase编号: 852226
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C(=O)(C(=O)CC(C)C)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CC(CC(=O)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C21H31ClN2O2/c1-16(2)13-20(25)21(26)23(3)14-18-5-4-11-24(15-18)12-10-17-6-8-19(22)9-7-17/h6-9,16,18H,4-5,10-15H2,1-3H3
• InChIKey: JGLCEJLCRZFCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,4-dimethyl-2-oxopentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4521554
• LogD (pH = 7.4): 3.2113447
• Log P: 4.2845497
• 摩尔折射率: 107.7245 cm^3
• 极化性: 41.81119 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7