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

• ChemBase编号: 399602
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(CCn1nccc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCn1cccn1)C
• InChI: InChI=1S/C22H32N4O2/c1-24(22(27)11-16-26-14-6-12-23-26)17-19-7-5-13-25(18-19)15-10-20-8-3-4-9-21(20)28-2/h3-4,6,8-9,12,14,19H,5,7,10-11,13,15-18H2,1-2H3
• InChIKey: KVPDHVBXBPXDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0301741
• LogD (pH = 7.4): 0.5892807
• Log P: 2.140938
• 摩尔折射率: 123.3621 cm^3
• 极化性: 43.27643 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.38
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8