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

• ChemBase编号: 838696
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: n1n(ccc1C)CCC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-18-7-15-27(24-18)16-11-22(28)25(2)17-20-9-13-26(14-10-20)12-8-19-3-5-21(23)6-4-19/h3-7,15,20H,8-14,16-17H2,1-2H3
• InChIKey: VDFZQRSWRLDRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(3-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): -0.22650063
• LogD (pH = 7.4): 1.3515142
• Log P: 2.9924674
• 摩尔折射率: 126.394 cm^3
• 极化性: 44.377472 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: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8