3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 553650
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H35N3O2/c1-21-7-2-3-8-23(21)14-18-27-16-12-22(13-17-27)19-29(25-10-4-5-11-25)26(30)24-9-6-15-28(31)20-24/h2-3,6-9,15,20,22,25H,4-5,10-14,16-19H2,1H3
• InChIKey: ASKOCOLPZKBYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 19.99998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1576026
• LogD (pH = 7.4): 1.2813072
• Log P: 3.1620734
• 摩尔折射率: 127.1763 cm^3
• 极化性: 48.017654 Å^3
• 极化表面积: 50.49 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: 3.2
• LOG S: -5.08
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 7