3-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 562539
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCO)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H29N3O3/c1-25-18-6-4-16(5-7-18)20-10-12-21(13-11-20)17-3-2-9-22(15-17)19(24)8-14-23/h4-7,17,23H,2-3,8-15H2,1H3
• InChIKey: RFSPSEAHPPRSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.266251
• LogD (pH = 7.4): 0.4350181
• Log P: 0.9016061
• 摩尔折射率: 98.903 cm^3
• 极化性: 37.98461 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 0.86
• LOG S: -2.47
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5