N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-2-yl)propanamide

• ChemBase编号: 627416
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N(C(=O)CCc1ncccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)CCc1ccccn1)CC(C)C
• InChI: InChI=1S/C26H37N3O2/c1-21(2)18-29(26(30)12-11-24-9-6-7-15-27-24)19-22-13-16-28(17-14-22)20-23-8-4-5-10-25(23)31-3/h4-10,15,21-22H,11-14,16-20H2,1-3H3
• InChIKey: IVXRHKZARLELRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-2-yl)propanamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81086344
• LogD (pH = 7.4): 2.621159
• Log P: 3.6507277
• 摩尔折射率: 126.0906 cm^3
• 极化性: 49.341995 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8