N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 584086
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)CN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CN1CCCCC1
• InChI: InChI=1S/C27H41N3O2/c31-27(21-28-12-4-1-5-13-28)30(20-26-9-6-16-32-26)19-22-10-14-29(15-11-22)25-17-23-7-2-3-8-24(23)18-25/h2-3,7-8,22,25-26H,1,4-6,9-21H2
• InChIKey: MBDMKZBWKYZFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-(1-piperidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.27192
• LogD (pH = 7.4): 0.65817475
• Log P: 3.177714
• 摩尔折射率: 130.7015 cm^3
• 极化性: 50.891884 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: 4.44
• LOG S: -3.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7