N-(1,4-dioxan-2-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 590942
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC2OCCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCCO1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O4/c25-20(24-5-3-17(4-6-24)23-7-9-26-10-8-23)16-1-2-19(21-13-16)22-14-18-15-27-11-12-28-18/h1-2,13,17-18H,3-12,14-15H2,(H,21,22)
• InChIKey: UZPFMUWTBDBILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.933207
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.282873
• LogD (pH = 7.4): -0.5804539
• Log P: -0.27660173
• 摩尔折射率: 107.594 cm^3
• 极化性: 40.645767 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.85
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5