1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(furan-3-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 313514
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N3O3/c1-22(13-16-8-12-27-15-16)20(25)18-3-2-9-24(14-18)19-6-10-23(11-7-19)21(26)17-4-5-17/h8,12,15,17-19H,2-7,9-11,13-14H2,1H3
• InChIKey: BCTFVJIXMJVITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(furan-3-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(furan-3-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3-furylmethyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4303143
• LogD (pH = 7.4): -1.1544862
• Log P: 0.9578124
• 摩尔折射率: 104.0791 cm^3
• 极化性: 40.265198 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.95
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5