N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 826232
• 分子式: C28H30ClN3O3
• 平均质量: 492.0091
• 单一同位素质量: 491.19756952
• SMILES: C(=O)(N(C(C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1
• InChI: InChI=1S/C28H30ClN3O3/c1-31(28(33)24-9-5-6-12-30-24)25(15-20-7-3-2-4-8-20)21-10-13-32(14-11-21)18-22-16-26-27(17-23(22)29)35-19-34-26/h2-9,12,16-17,21,25H,10-11,13-15,18-19H2,1H3
• InChIKey: VPZCGLYIQFPGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0003397
• LogD (pH = 7.4): 4.620293
• Log P: 4.9514756
• 摩尔折射率: 136.8921 cm^3
• 极化性: 53.15425 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7