N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 614762
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: n1(nccc1C)CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCn1nccc1C)C
• InChI: InChI=1S/C22H31ClN4O/c1-18-9-12-24-27(18)15-11-22(28)25(2)16-20-4-3-13-26(17-20)14-10-19-5-7-21(23)8-6-19/h5-9,12,20H,3-4,10-11,13-17H2,1-2H3
• InChIKey: IWVRXLGWAGDTAJ-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-methyl-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14824814
• LogD (pH = 7.4): 1.393668
• Log P: 3.1022153
• 摩尔折射率: 126.8534 cm^3
• 极化性: 44.3788 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8