N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 630504
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(NCC1(N(C)C)CCOCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H31N3O3/c1-21(2)19(7-12-24-13-8-19)15-20-18(23)16-5-9-22(10-6-16)14-17-4-3-11-25-17/h3-4,11,16H,5-10,12-15H2,1-2H3,(H,20,23)
• InChIKey: QHANYOGYBLHUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.501074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6138997
• LogD (pH = 7.4): -2.3024328
• Log P: 0.36833265
• 摩尔折射率: 98.4766 cm^3
• 极化性: 38.314266 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6