N-cyclopropyl-N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 425108
• 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(ccc(c2)OC)O)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)O
• InChI: InChI=1S/C30H35N3O3/c1-36-26-12-13-29(34)24(20-26)21-32-17-14-23(15-18-32)28(19-22-7-3-2-4-8-22)33(25-10-11-25)30(35)27-9-5-6-16-31-27/h2-9,12-13,16,20,23,25,28,34H,10-11,14-15,17-19,21H2,1H3
• InChIKey: PINUEAPBGNSMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.547391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5450342
• LogD (pH = 7.4): 3.1360252
• Log P: 4.102659
• 摩尔折射率: 141.9757 cm^3
• 极化性: 54.906563 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: -4.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8