N-(1-cycloheptylpiperidin-3-yl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 825642
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H30N2O3/c1-14-17(23-12-11-22-14)18(21)19-15-7-6-10-20(13-15)16-8-4-2-3-5-9-16/h15-16H,2-13H2,1H3,(H,19,21)
• InChIKey: SMCRHIQABFNSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.142576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6577713
• LogD (pH = 7.4): -0.2869981
• Log P: 1.6951281
• 摩尔折射率: 92.1534 cm^3
• 极化性: 35.577026 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.42
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3