N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 455554
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C(=O)(c1nc(ccc1)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cccc(n1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H38N4O/c1-21-8-6-11-26(28-21)27(32)31(15-7-14-29(2)3)20-22-12-16-30(17-13-22)25-18-23-9-4-5-10-24(23)19-25/h4-6,8-11,22,25H,7,12-20H2,1-3H3
• InChIKey: XNXHVNWZOHCFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-6-methylpyridine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.465396
• LogD (pH = 7.4): -0.76777714
• Log P: 3.2495873
• 摩尔折射率: 132.4934 cm^3
• 极化性: 50.870785 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.21
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7