3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 468971
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(26-16-13-24-22(18-26)20-7-3-1-4-8-20)21-11-9-19(10-12-21)17-25-14-5-2-6-15-25/h1,3-4,7-12,22,24H,2,5-6,13-18H2
• InChIKey: RVYNZVXMXLAATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 3-phenyl-1-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• 别名: 3-phenyl-1-[4-(1-piperidinylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5652342
• LogD (pH = 7.4): 1.542286
• Log P: 3.311313
• 摩尔折射率: 110.6527 cm^3
• 极化性: 42.788044 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4