1-(furan-2-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 717492
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N(C(=O)C1CCN(Cc2occc2)CC1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H29N3O3/c23-19(20-17-13-24-14-18(17)22-7-1-2-8-22)15-5-9-21(10-6-15)12-16-4-3-11-25-16/h3-4,11,15,17-18H,1-2,5-10,12-14H2,(H,20,23)/t17-,18-/m0/s1
• InChIKey: XTWKNGCGSMYUGH-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6147785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.340409
• LogD (pH = 7.4): -0.81468517
• Log P: 0.790209
• 摩尔折射率: 96.0674 cm^3
• 极化性: 37.590218 Å^3
• 极化表面积: 57.95 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: 1.38
• LOG S: -2.91
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5