N-(1-cycloheptylpiperidin-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 639821
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(NC(=O)C2CCN(Cc3occc3)CC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-23(19-11-14-25(15-12-19)18-22-10-6-16-28-22)24-20-7-5-13-26(17-20)21-8-3-1-2-4-9-21/h6,10,16,19-21H,1-5,7-9,11-15,17-18H2,(H,24,27)
• InChIKey: VVIUMCRPPKRXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9098885
• LogD (pH = 7.4): 0.18581836
• Log P: 3.1927817
• 摩尔折射率: 112.9379 cm^3
• 极化性: 44.25517 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 3.5
• LOG S: -3.0
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5