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

• ChemBase编号: 676841
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: n1cnn(c1)CCC(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)CCn1cncn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H38N6O/c1-28(2)11-5-12-30(25(32)10-15-31-20-26-19-27-31)18-21-8-13-29(14-9-21)24-16-22-6-3-4-7-23(22)17-24/h3-4,6-7,19-21,24H,5,8-18H2,1-2H3
• InChIKey: ZVVPLSMJBLOWFM-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9663486
• LogD (pH = 7.4): -2.2685816
• Log P: 1.7487929
• 摩尔折射率: 142.0361 cm^3
• 极化性: 49.80464 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.22
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 9