1-(4-{[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino}piperidin-1-yl)butan-1-one

• ChemBase编号: 675558
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)CCC)CCC(NC2(CN3CCCC3)CCCCC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H37N3O/c1-2-8-19(24)23-15-9-18(10-16-23)21-20(11-4-3-5-12-20)17-22-13-6-7-14-22/h18,21H,2-17H2,1H3
• InChIKey: LACPSFFOTCSING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino}piperidin-1-yl)butan-1-one
• 别名: 1-butyryl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.039075
• LogD (pH = 7.4): -1.013065
• Log P: 2.3534076
• 摩尔折射率: 100.1075 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.36
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6