N-(1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 605981
• 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(Cc2cc(c(cc2)O)Cl)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc(c(c1)Cl)O)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C29H32ClN3O2/c30-25-18-22(9-12-28(25)34)20-32-16-13-23(14-17-32)27(19-21-6-2-1-3-7-21)33(24-10-11-24)29(35)26-8-4-5-15-31-26/h1-9,12,15,18,23-24,27,34H,10-11,13-14,16-17,19-20H2
• InChIKey: KOGGZXXVDSUUTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.18161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2448773
• LogD (pH = 7.4): 4.8529263
• Log P: 4.953482
• 摩尔折射率: 140.3173 cm^3
• 极化性: 54.267044 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: 4.21
• LOG S: -5.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8