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

• ChemBase编号: 534407
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(cc2)C)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C29H35N3O2/c1-22-10-12-23(13-11-22)21-32-17-14-25(15-18-32)28(20-24-7-6-8-26(19-24)34-3)31(2)29(33)27-9-4-5-16-30-27/h4-13,16,19,25,28H,14-15,17-18,20-21H2,1-3H3
• InChIKey: HDDPILXILREPDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9359077
• LogD (pH = 7.4): 3.5756462
• Log P: 5.0799475
• 摩尔折射率: 137.8248 cm^3
• 极化性: 53.13181 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7