N-[(3-methoxyphenyl)methyl]-3-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 600924
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1[nH]c(cc1CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)22-13-20(25-26-22)16-27-11-5-7-18(15-27)9-10-23(28)24-14-19-6-4-8-21(12-19)29-3/h4,6,8,12-13,17-18H,5,7,9-11,14-16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: WMTWVHBZVBVRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.158149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2001312
• LogD (pH = 7.4): 2.821789
• Log P: 3.155125
• 摩尔折射率: 117.1869 cm^3
• 极化性: 45.109776 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7