3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 507531
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H31ClN4O2/c1-16-20(22(23)26(2)25-16)15-27-11-5-7-17(14-27)9-10-21(28)24-13-18-6-4-8-19(12-18)29-3/h4,6,8,12,17H,5,7,9-11,13-15H2,1-3H3,(H,24,28)
• InChIKey: XMJLNBZSCFHGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.66905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3525116
• LogD (pH = 7.4): 2.0656135
• Log P: 2.560698
• 摩尔折射率: 128.1772 cm^3
• 极化性: 45.09598 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7