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

• ChemBase编号: 444315
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(CC1)c1ccncc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H28N2O2/c1-8-20-9-2-16(1)17-3-10-21(11-4-17)18-5-12-23-19(15-18)6-13-22-14-7-19/h1-2,8-9,17-18H,3-7,10-15H2
• InChIKey: CTFNOJJTSPQVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.500286
• LogD (pH = 7.4): -1.4009848
• Log P: 1.0898272
• 摩尔折射率: 91.4574 cm^3
• 极化性: 35.856335 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.64
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2