N-cyclopropyl-1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 674326
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: C(=O)(C1CN(C2CCN(CC2)C/C=C/c2ccc(F)cc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C/C=C/c1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C23H32FN3O/c24-20-7-5-18(6-8-20)3-1-13-26-15-11-22(12-16-26)27-14-2-4-19(17-27)23(28)25-21-9-10-21/h1,3,5-8,19,21-22H,2,4,9-17H2,(H,25,28)/b3-1+
• InChIKey: JBLYOORALHCRTA-HNQUOIGGSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8034841
• LogD (pH = 7.4): 0.116163805
• Log P: 2.8053825
• 摩尔折射率: 112.7448 cm^3
• 极化性: 43.190758 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6