N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 337557
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(c(cc2)OC)C)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-22-19-24(12-13-28(22)34-3)21-32-17-14-25(15-18-32)27(20-23-9-5-4-6-10-23)31(2)29(33)26-11-7-8-16-30-26/h4-13,16,19,25,27H,14-15,17-18,20-21H2,1-3H3
• InChIKey: ZJMMVTHORATXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0857058
• LogD (pH = 7.4): 3.8033428
• Log P: 5.0799475
• 摩尔折射率: 137.8248 cm^3
• 极化性: 53.132927 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7