N-cyclopropyl-3-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 745635
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2CCN(CC2)CCC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H35N3O/c1-2-11-21-13-9-18(10-14-21)22-12-3-4-16(15-22)5-8-19(23)20-17-6-7-17/h16-18H,2-15H2,1H3,(H,20,23)
• InChIKey: KFDNRNMLDUBAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-(1'-propyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.064327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.818932
• LogD (pH = 7.4): -1.3826587
• Log P: 1.7628385
• 摩尔折射率: 96.1229 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5