N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 316729
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C30H41N3O3/c1-35-28-8-4-3-7-26(28)23-33-19-15-30(16-20-33)14-13-27(36-30)21-31-29(34)25-11-9-24(10-12-25)22-32-17-5-2-6-18-32/h3-4,7-12,27H,2,5-6,13-23H2,1H3,(H,31,34)
• InChIKey: ZFXTVPGILYUKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.900649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3460884
• LogD (pH = 7.4): 1.0038179
• Log P: 3.7752907
• 摩尔折射率: 145.389 cm^3
• 极化性: 56.296722 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.6
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7