1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 563773
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C27H39N3O2/c31-25(29-19-17-28(18-20-29)23-7-3-1-4-8-23)10-9-22-11-15-30(16-12-22)26(32)24-21-27(24)13-5-2-6-14-27/h1,3-4,7-8,22,24H,2,5-6,9-21H2
• InChIKey: ILVADQOUOWXBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one
• 别名: 1-phenyl-4-{3-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7351873
• LogD (pH = 7.4): 3.7387903
• Log P: 3.7388365
• 摩尔折射率: 128.4052 cm^3
• 极化性: 49.64461 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5