4-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 457811
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCC(NCC2(CCNC2)O)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCC1(O)CNCC1)Nc1ccccc1
• InChI: InChI=1S/C17H26N4O2/c22-16(20-15-4-2-1-3-5-15)21-10-6-14(7-11-21)19-13-17(23)8-9-18-12-17/h1-5,14,18-19,23H,6-13H2,(H,20,22)
• InChIKey: CUEABKUTLBSEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3281145
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.2263603
• LogD (pH = 7.4): -4.299709
• Log P: -0.21401387
• 摩尔折射率: 91.0204 cm^3
• 极化性: 35.132973 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.43
• LOG S: -2.46
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4