1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(3-methoxypropyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 850892
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C1(C(=O)N(CCCOC)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: COCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O2/c1-26(12-6-16-30-2)25(29)22-9-5-13-28(19-22)23-10-14-27(15-11-23)24-17-20-7-3-4-8-21(20)18-24/h3-4,7-8,22-24H,5-6,9-19H2,1-2H3
• InChIKey: TUWPJTKBGLWWLR-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-(3-methoxypropyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(3-methoxypropyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(3-methoxypropyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.414195
• LogD (pH = 7.4): -0.98781097
• Log P: 2.2121773
• 摩尔折射率: 123.539 cm^3
• 极化性: 47.936855 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7