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

• ChemBase编号: 421749
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C(=O)(C1CN(C2CCN(C/C(=C/C)/C)CC2)CCC1)NC1CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)\C
• InChI: InChI=1S/C19H33N3O/c1-3-15(2)13-21-11-8-18(9-12-21)22-10-4-5-16(14-22)19(23)20-17-6-7-17/h3,16-18H,4-14H2,1-2H3,(H,20,23)/b15-3+
• InChIKey: VDOZPJABXLKLOR-CRKCGEKBSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-2-methyl-2-buten-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): -3.5519562
• LogD (pH = 7.4): -1.2131627
• Log P: 1.6895378
• 摩尔折射率: 96.7154 cm^3
• 极化性: 37.566143 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5