6-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 596410
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N(C(=O)c1nc(ccc1)C)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H35N3O2/c1-20-7-3-4-9-23(20)18-28-14-12-22(13-15-28)17-29(19-24-10-6-16-31-24)26(30)25-11-5-8-21(2)27-25/h3-5,7-9,11,22,24H,6,10,12-19H2,1-2H3
• InChIKey: FFJCVHKDDRETDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 6-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42213583
• LogD (pH = 7.4): 1.9064751
• Log P: 3.7146766
• 摩尔折射率: 125.17 cm^3
• 极化性: 48.25595 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7