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

• ChemBase编号: 678079
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CCn2nccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C22H30N4O3/c1-29-20-7-2-5-19(15-20)16-23-21(27)9-8-18-6-3-12-25(17-18)22(28)10-14-26-13-4-11-24-26/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16-17H2,1H3,(H,23,27)
• InChIKey: OFZOEFDGDYUPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.50779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5241462
• LogD (pH = 7.4): 1.5242796
• Log P: 1.5242813
• 摩尔折射率: 122.6367 cm^3
• 极化性: 43.0392 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8