N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 397984
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(c(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)ccc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C25H37N5O/c1-27-17-12-22(13-18-27)28(2)25(31)11-10-21-7-5-15-29(19-21)20-23-8-6-16-30(23)24-9-3-4-14-26-24/h3-4,6,8-9,14,16,21-22H,5,7,10-13,15,17-20H2,1-2H3
• InChIKey: IFKFWHWHGROVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2538495
• LogD (pH = 7.4): 0.22056156
• Log P: 2.6243975
• 摩尔折射率: 136.9349 cm^3
• 极化性: 49.016975 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.67
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7