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

• ChemBase编号: 377421
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(CCC(c2ccccc2)C)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C31H39N3O2/c1-24(26-11-5-4-6-12-26)15-19-34-20-16-27(17-21-34)30(23-25-10-9-13-28(22-25)36-3)33(2)31(35)29-14-7-8-18-32-29/h4-14,18,22,24,27,30H,15-17,19-21,23H2,1-3H3
• InChIKey: ADYRIJXXZTVRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(3-phenylbutyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(3-phenylbutyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(3-phenylbutyl)-4-piperidinyl]ethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.180283
• LogD (pH = 7.4): 3.3925998
• Log P: 5.5867753
• 摩尔折射率: 146.6882 cm^3
• 极化性: 56.825237 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.68
• LOG S: -5.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4