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

• ChemBase编号: 351168
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC2)C/C=C/c2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1cc(/C=C/CN2CCC(CC2)N2CCC(CC2)C(=O)NC2CC2)ccc1O
• InChI: InChI=1S/C24H35N3O3/c1-30-23-17-18(4-7-22(23)28)3-2-12-26-13-10-21(11-14-26)27-15-8-19(9-16-27)24(29)25-20-5-6-20/h2-4,7,17,19-21,28H,5-6,8-16H2,1H3,(H,25,29)/b3-2+
• InChIKey: IKXQPNCEONCBJX-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.25189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5130765
• LogD (pH = 7.4): -0.46612766
• Log P: 1.5018446
• 摩尔折射率: 121.1265 cm^3
• 极化性: 46.66487 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -3.19
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6