N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 401858
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C28H32ClN3O3/c1-31(28(34)25-8-3-4-13-30-25)26(17-20-6-5-7-24(16-20)35-2)21-11-14-32(15-12-21)19-22-18-23(29)9-10-27(22)33/h3-10,13,16,18,21,26,33H,11-12,14-15,17,19H2,1-2H3
• InChIKey: SGIBLQRFEOJDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7043686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0182369
• LogD (pH = 7.4): 3.6358235
• Log P: 3.913344
• 摩尔折射率: 139.5693 cm^3
• 极化性: 53.802464 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.99
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7