N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 606038
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(Cc2cnccc2)CCC(NC2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O2/c1-2-17(15-21-8-1)16-23-9-3-18(4-10-23)22-19-5-11-25-20(14-19)6-12-24-13-7-20/h1-2,8,15,18-19,22H,3-7,9-14,16H2
• InChIKey: GHRBZAQMBVRNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2649193
• LogD (pH = 7.4): -2.8874793
• Log P: 0.18686925
• 摩尔折射率: 99.4408 cm^3
• 极化性: 39.301353 Å^3
• 极化表面积: 46.62 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.68
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4