N-[2-(3-methoxyphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 461143
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(CC1)CCCc1ccccc1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C30H37N3O2/c1-32(30(34)28-15-6-7-18-31-28)29(23-25-12-8-14-27(22-25)35-2)26-16-20-33(21-17-26)19-9-13-24-10-4-3-5-11-24/h3-8,10-12,14-15,18,22,26,29H,9,13,16-17,19-21,23H2,1-2H3
• InChIKey: DVCFQHQXGAPCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(3-phenylpropyl)-4-piperidinyl]ethyl}-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): 1.9400789
• LogD (pH = 7.4): 3.2947845
• Log P: 5.299756
• 摩尔折射率: 142.1396 cm^3
• 极化性: 54.980854 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9