N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 659976
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-31(29(34)24-9-5-6-14-30-24)25(19-21-7-3-2-4-8-21)22-12-15-32(16-13-22)28(33)23-10-11-26-27(20-23)36-18-17-35-26/h2-11,14,20,22,25H,12-13,15-19H2,1H3
• InChIKey: VQLBCHFLMHGNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-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): 3.59391
• LogD (pH = 7.4): 3.5939255
• Log P: 3.5939257
• 摩尔折射率: 137.6069 cm^3
• 极化性: 52.60101 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: 2.64
• LOG S: -5.19
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6