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

• ChemBase编号: 858621
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)Cc1ccco1
• InChI: InChI=1S/C22H33N3O2/c1-4-11-25(17-21-8-6-15-27-21)22(26)19-7-5-12-24(16-19)20-9-13-23(14-10-20)18(2)3/h1,6,8,15,18-20H,5,7,9-14,16-17H2,2-3H3
• InChIKey: OLXFFISAHXINJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(1-isopropylpiperidin-4-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-(2-furylmethyl)-1'-isopropyl-N-2-propyn-1-yl-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): -3.6792464
• LogD (pH = 7.4): -1.1773052
• Log P: 1.872589
• 摩尔折射率: 109.0338 cm^3
• 极化性: 42.044266 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.93
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6