N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 483212
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C30H37N3O3/c1-22-18-24(11-12-29(22)36-4)21-33-16-13-25(14-17-33)28(20-23-8-7-9-26(19-23)35-3)32(2)30(34)27-10-5-6-15-31-27/h5-12,15,18-19,25,28H,13-14,16-17,20-21H2,1-4H3
• InChIKey: NPJAMELBQNCYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9341679
• LogD (pH = 7.4): 3.6540313
• Log P: 4.9222765
• 摩尔折射率: 144.288 cm^3
• 极化性: 55.634823 Å^3
• 极化表面积: 54.9 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: 4.18
• LOG S: -4.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7