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

• ChemBase编号: 429444
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: n1(nccc1C)CCC(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCn1nccc1C)CCN(C)C
• InChI: InChI=1S/C25H39N5O2/c1-21-11-13-26-30(21)15-12-25(31)29(17-16-27(2)3)19-22-8-7-14-28(18-22)20-23-9-5-6-10-24(23)32-4/h5-6,9-11,13,22H,7-8,12,14-20H2,1-4H3
• InChIKey: FXTCDPRUQIMQKK-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-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-(5-methyl-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): -3.6005237
• LogD (pH = 7.4): -0.08310154
• Log P: 2.0704827
• 摩尔折射率: 141.7759 cm^3
• 极化性: 50.32514 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: 4.08
• LOG S: -1.85
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9