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

• ChemBase编号: 581807
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1CN(C2CCN(Cc3occc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccco1)NC1CC1
• InChI: InChI=1S/C19H29N3O2/c23-19(20-16-5-6-16)15-3-1-9-22(13-15)17-7-10-21(11-8-17)14-18-4-2-12-24-18/h2,4,12,15-17H,1,3,5-11,13-14H2,(H,20,23)
• InChIKey: KCUNNATVDFSCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-furylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.771429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.490873
• LogD (pH = 7.4): -1.4847784
• Log P: 1.1130115
• 摩尔折射率: 94.6007 cm^3
• 极化性: 36.888004 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: 1.14
• LOG S: -2.59
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5