N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 700099
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C21H29ClN4O/c1-16-14-20(25(3)23-16)21(27)24(2)15-18-9-12-26(13-10-18)11-8-17-4-6-19(22)7-5-17/h4-7,14,18H,8-13,15H2,1-3H3
• InChIKey: NKEQEDYHTMJMQC-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,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36295876
• LogD (pH = 7.4): 1.2141143
• Log P: 2.8550556
• 摩尔折射率: 122.7437 cm^3
• 极化性: 42.24828 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6