N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-ethynylbenzamide

• ChemBase编号: 474142
• 分子式: C29H37N3O
• 平均质量: 443.62358
• 单一同位素质量: 443.29366282
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)c1cc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C29H37N3O/c1-4-23-9-7-12-27(19-23)29(33)32(16-8-15-30(2)3)22-24-13-17-31(18-14-24)28-20-25-10-5-6-11-26(25)21-28/h1,5-7,9-12,19,24,28H,8,13-18,20-22H2,2-3H3
• InChIKey: RPDSTTMCGUZLAM-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-[3-(dimethylamino)propyl]-3-ethynylbenzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-ethynylbenzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-ethynylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.614021
• LogD (pH = 7.4): 0.08351093
• Log P: 4.1008744
• 摩尔折射率: 135.6031 cm^3
• 极化性: 52.594337 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.95
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8