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

• ChemBase编号: 385845
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)CCn1nccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCn1cccn1)CCN(C)C
• InChI: InChI=1S/C24H37N5O2/c1-26(2)16-17-28(24(30)11-15-29-14-7-12-25-29)19-21-8-6-13-27(18-21)20-22-9-4-5-10-23(22)31-3/h4-5,7,9-10,12,14,21H,6,8,11,13,15-20H2,1-3H3
• InChIKey: QSEKVDIDWGHAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7998354
• LogD (pH = 7.4): -0.2826597
• Log P: 1.8709214
• 摩尔折射率: 136.6262 cm^3
• 极化性: 48.561825 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.14
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9