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

• ChemBase编号: 855318
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C19H25ClN4O/c1-23(19(25)17-11-21-22-12-17)13-16-3-2-9-24(14-16)10-8-15-4-6-18(20)7-5-15/h4-7,11-12,16H,2-3,8-10,13-14H2,1H3,(H,21,22)
• InChIKey: MDYAOVCGCUZVKL-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-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.027309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49959973
• LogD (pH = 7.4): 1.0729501
• Log P: 2.368212
• 摩尔折射率: 102.9599 cm^3
• 极化性: 38.727077 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6