1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 493566
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: C1(C(=O)N(CC=C)CC=C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC=C
• InChI: InChI=1S/C26H37N3O/c1-3-13-28(14-4-2)26(30)23-10-7-15-29(20-23)24-11-16-27(17-12-24)25-18-21-8-5-6-9-22(21)19-25/h3-6,8-9,23-25H,1-2,7,10-20H2
• InChIKey: CSQSCMRWJXYBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9616023
• LogD (pH = 7.4): 0.46895486
• Log P: 3.6616929
• 摩尔折射率: 125.9555 cm^3
• 极化性: 48.635685 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7