N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 665363
• 分子式: C29H32ClN3O2
• 平均质量: 490.03628
• 单一同位素质量: 489.21830496
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(ccc(c2)Cl)O)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)O
• InChI: InChI=1S/C29H32ClN3O2/c30-24-9-12-28(34)23(19-24)20-32-16-13-22(14-17-32)27(18-21-6-2-1-3-7-21)33(25-10-11-25)29(35)26-8-4-5-15-31-26/h1-9,12,15,19,22,25,27,34H,10-11,13-14,16-18,20H2
• InChIKey: QBMWIKWWEBEPNC-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-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• 别名: N-{1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.705531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6363645
• LogD (pH = 7.4): 4.252949
• Log P: 4.5312204
• 摩尔折射率: 140.3173 cm^3
• 极化性: 54.24068 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8