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

• ChemBase编号: 543337
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2ccc(cc2)O)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c33-26-13-9-23(10-14-26)21-31-18-15-24(16-19-31)28(20-22-6-2-1-3-7-22)32(25-11-12-25)29(34)27-8-4-5-17-30-27/h1-10,13-14,17,24-25,28,33H,11-12,15-16,18-21H2
• InChIKey: WBJVNQROISPNDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.543744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9616002
• LogD (pH = 7.4): 3.6974568
• Log P: 4.628924
• 摩尔折射率: 135.5125 cm^3
• 极化性: 52.402393 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: 3.53
• LOG S: -4.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8