N-cyclopentyl-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase编号: 589092
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C(=O)(NC1CCCC1)C(N1CCC(CC1)(CN1CCCC1)O)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H33N3O2/c1-15(17(22)19-16-6-2-3-7-16)21-12-8-18(23,9-13-21)14-20-10-4-5-11-20/h15-16,23H,2-14H2,1H3,(H,19,22)
• InChIKey: CZYOZFBXQYQSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
• 别名: N-cyclopentyl-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.303848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.337462
• LogD (pH = 7.4): -2.0545928
• Log P: 0.67462265
• 摩尔折射率: 92.8727 cm^3
• 极化性: 36.57614 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.35
• LOG S: -2.71
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5