2-[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 834989
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(N2CCC(NC3CC4(OCC3)CCOCC4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H28N4O2/c21-15-16-2-1-8-22-19(16)24-9-3-17(4-10-24)23-18-5-11-26-20(14-18)6-12-25-13-7-20/h1-2,8,17-18,23H,3-7,9-14H2
• InChIKey: OWEYEQGDJOWPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-ylamino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(1,9-dioxaspiro[5.5]undec-4-ylamino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4315045
• LogD (pH = 7.4): -2.065181
• Log P: 0.80407006
• 摩尔折射率: 101.3618 cm^3
• 极化性: 38.912483 Å^3
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.16
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 3