N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 427166
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-30(28(33)23-9-5-6-14-29-23)24(17-20-7-3-2-4-8-20)21-12-15-31(16-13-21)27(32)22-10-11-25-26(18-22)35-19-34-25/h2-11,14,18,21,24H,12-13,15-17,19H2,1H3
• InChIKey: XVVVTVRQBZEJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylcarbonyl)-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): 3.704011
• LogD (pH = 7.4): 3.7040265
• Log P: 3.7040267
• 摩尔折射率: 132.4164 cm^3
• 极化性: 50.758335 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.5
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6