3-[1-(adamantan-1-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 402754
• 分子式: C25H43N3O
• 平均质量: 401.62842
• 单一同位素质量: 401.34061301
• SMILES: C12(N3CCC(CC3)CCC(=O)NCC3N(CCC3)CC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H43N3O/c1-2-27-9-3-4-23(27)18-26-24(29)6-5-19-7-10-28(11-8-19)25-15-20-12-21(16-25)14-22(13-20)17-25/h19-23H,2-18H2,1H3,(H,26,29)
• InChIKey: RRYVGVCQXXSDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(adamantan-1-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(adamantan-1-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(1-adamantyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.006676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3671222
• LogD (pH = 7.4): -1.557317
• Log P: 3.2456071
• 摩尔折射率: 119.8607 cm^3
• 极化性: 47.40305 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: 4.3
• LOG S: -3.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6