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

• ChemBase编号: 612635
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1n(cc(c1)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25ClN4O/c1-23-12-16(11-21-23)6-9-19(25)22-18-3-2-10-24(14-18)13-15-4-7-17(20)8-5-15/h4-5,7-8,11-12,18H,2-3,6,9-10,13-14H2,1H3,(H,22,25)
• InChIKey: JOBZUJZKKIPKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.888471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97920114
• LogD (pH = 7.4): 2.487482
• Log P: 2.7128832
• 摩尔折射率: 112.2366 cm^3
• 极化性: 38.93062 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6