3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}piperidin-3-ol

• ChemBase编号: 527169
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1c2c(C3(C1)CCN(CC1(O)CNCCC1)CC3)cccc2
• Canonical SMILES: OC1(CCCNC1)CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C18H27N3O/c22-18(6-3-9-19-13-18)14-21-10-7-17(8-11-21)12-20-16-5-2-1-4-15(16)17/h1-2,4-5,19-20,22H,3,6-14H2
• InChIKey: DSCXNUTZLAEISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}piperidin-3-ol
• IUPAC传统名: 3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}piperidin-3-ol
• 别名: 3-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.051201
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9960523
• LogD (pH = 7.4): -2.5962064
• Log P: 0.80681765
• 摩尔折射率: 91.0735 cm^3
• 极化性: 34.981247 Å^3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -1.48
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 2