N-{4-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 417728
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(Cc2c(OCCC1)c(OC)ccc2)C1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C28H37N3O3/c1-33-26-9-4-8-22-20-31(16-5-19-34-27(22)26)25-14-17-30(18-15-25)24-12-10-23(11-13-24)29-28(32)21-6-2-3-7-21/h4,8-13,21,25H,2-3,5-7,14-20H2,1H3,(H,29,32)
• InChIKey: PBSZIUKLIKICIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{4-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• 别名: N-{4-[4-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-1-piperidinyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.247604
• LogD (pH = 7.4): 2.9400303
• Log P: 4.312305
• 摩尔折射率: 137.8373 cm^3
• 极化性: 52.415527 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4