N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 357860
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCc1cnn(c1)C)CCN(C)C
• InChI: InChI=1S/C25H39N5O2/c1-27(2)14-15-30(25(31)12-11-21-16-26-28(3)17-21)19-22-8-7-13-29(18-22)20-23-9-5-6-10-24(23)32-4/h5-6,9-10,16-17,22H,7-8,11-15,18-20H2,1-4H3
• InChIKey: UYKNJNRULGNVQO-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4324832
• LogD (pH = 7.4): 0.08466135
• Log P: 2.2382424
• 摩尔折射率: 141.7508 cm^3
• 极化性: 50.321987 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: 3.11
• LOG S: -2.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9