N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 475706
• 分子式: C33H49N5O2
• 平均质量: 547.77446
• 单一同位素质量: 547.38862583
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)NC2CCCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCCCCC1)Cc1ccccn1
• InChI: InChI=1S/C33H49N5O2/c1-40-32-15-8-7-14-31(32)38-23-21-37(22-24-38)30-18-20-36(26-29-13-9-10-19-34-29)25-27(30)16-17-33(39)35-28-11-5-3-2-4-6-12-28/h7-10,13-15,19,27-28,30H,2-6,11-12,16-18,20-26H2,1H3,(H,35,39)/t27-,30+/m0/s1
• InChIKey: XBLKGSFJFZFTKG-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclooctyl-3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0425018
• LogD (pH = 7.4): 3.284644
• Log P: 4.539177
• 摩尔折射率: 162.6034 cm^3
• 极化性: 63.44347 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.53
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8