N-cyclopropyl-N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 404921
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(O)cccc2OC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)O
• InChI: InChI=1S/C30H35N3O3/c1-36-29-12-7-11-28(34)25(29)21-32-18-15-23(16-19-32)27(20-22-8-3-2-4-9-22)33(24-13-14-24)30(35)26-10-5-6-17-31-26/h2-12,17,23-24,27,34H,13-16,18-21H2,1H3
• InChIKey: JEOIYSOVTMVVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2-hydroxy-6-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.202222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6319146
• LogD (pH = 7.4): 3.2554297
• Log P: 3.921799
• 摩尔折射率: 141.9757 cm^3
• 极化性: 54.90774 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 3.58
• LOG S: -4.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8