N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 419523
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)Cc1ccco1
• InChI: InChI=1S/C23H35N3O2/c1-4-5-12-26(18-22-9-7-16-28-22)23(27)20-8-6-13-25(17-20)21-10-14-24(15-11-21)19(2)3/h7,9,16,19-21H,6,8,10-15,17-18H2,1-3H3
• InChIKey: MFQZUGDSQXJFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-2-butyn-1-yl-N-(2-furylmethyl)-1'-isopropyl-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): -2.8407755
• LogD (pH = 7.4): -0.3362465
• Log P: 2.7090192
• 摩尔折射率: 114.5346 cm^3
• 极化性: 43.886772 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.16
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6