3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 499297
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C18H29N3O3/c1-19(2)13-18(23)7-10-21(14-18)17(22)15-5-8-20(9-6-15)12-16-4-3-11-24-16/h3-4,11,15,23H,5-10,12-14H2,1-2H3
• InChIKey: OVKQJLFHMYSXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9833355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.976288
• LogD (pH = 7.4): -2.6046035
• Log P: -0.11107752
• 摩尔折射率: 93.7567 cm^3
• 极化性: 36.403885 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.85
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5