3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 470716
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C24H31N5O2/c1-19-21(7-4-12-25-19)24(31)29-13-5-6-20(18-29)9-10-23(30)28-16-14-27(15-17-28)22-8-2-3-11-26-22/h2-4,7-8,11-12,20H,5-6,9-10,13-18H2,1H3
• InChIKey: NJGFNODPPLIJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81297493
• LogD (pH = 7.4): 1.6820756
• Log P: 1.724605
• 摩尔折射率: 121.1662 cm^3
• 极化性: 45.719242 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -4.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5