3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 377038
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O3/c1-13-16(23-10-9-22-13)17(21)19-15-6-4-8-20(12-15)11-14-5-2-3-7-18-14/h2-3,5,7,15H,4,6,8-12H2,1H3,(H,19,21)
• InChIKey: XOIAWMCXBLCNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.669329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1314942
• LogD (pH = 7.4): -0.030495618
• Log P: 0.039561443
• 摩尔折射率: 88.4717 cm^3
• 极化性: 33.9552 Å^3
• 极化表面积: 63.69 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: 1.15
• LOG S: -2.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4