1-(furan-2-ylmethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 833033
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1CC(CNC(=O)C2CCN(Cc3occc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H29N3O4S/c1-26(23,24)21-8-2-4-15(13-21)12-19-18(22)16-6-9-20(10-7-16)14-17-5-3-11-25-17/h3,5,11,15-16H,2,4,6-10,12-14H2,1H3,(H,19,22)
• InChIKey: NVWNTBUASPWRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.190512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0157511
• LogD (pH = 7.4): -1.2448936
• Log P: -0.28436992
• 摩尔折射率: 100.1349 cm^3
• 极化性: 39.610336 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.4
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5