1-[4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 382896
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(CC2(CC1)CCN(CC2)C)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCC2(C1)CCN(CC2)C
• InChI: InChI=1S/C24H39N3O2/c1-25-14-9-24(10-15-25)11-16-27(20-24)17-21-5-7-23(8-6-21)29-19-22(28)18-26-12-3-2-4-13-26/h5-8,22,28H,2-4,9-20H2,1H3
• InChIKey: MABUPBVCTYOKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.480958
• LogD (pH = 7.4): -3.5486815
• Log P: 2.387522
• 摩尔折射率: 120.1231 cm^3
• 极化性: 47.177395 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.04
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7