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

• ChemBase编号: 582299
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H28ClN5O2/c24-20-16-19(8-10-25-20)23(31)29-11-3-4-18(17-29)6-7-22(30)28-14-12-27(13-15-28)21-5-1-2-9-26-21/h1-2,5,8-10,16,18H,3-4,6-7,11-15,17H2
• InChIKey: VXKWPFCUGHEAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2-chloroisonicotinoyl)-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): 1.5504177
• LogD (pH = 7.4): 2.3755205
• Log P: 2.4174566
• 摩尔折射率: 122.4408 cm^3
• 极化性: 45.909496 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: 0.45
• LOG S: -4.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5