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

• ChemBase编号: 631131
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2ncccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCc1ccccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H40N4O/c1-30(2)16-7-17-32(28(33)12-11-26-10-5-6-15-29-26)22-23-13-18-31(19-14-23)27-20-24-8-3-4-9-25(24)21-27/h3-6,8-10,15,23,27H,7,11-14,16-22H2,1-2H3
• InChIKey: BUXJUDCWQLVOBQ-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-(pyridin-2-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyridin-2-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.730041
• LogD (pH = 7.4): -0.9869696
• Log P: 3.0310168
• 摩尔折射率: 136.5025 cm^3
• 极化性: 53.009537 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.78
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9