[(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 431065
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C20H30N2O3/c1-5-6-17-10-18(7-8-19(17)25-4)20(24)22-12-15(11-21(2)3)9-16(13-22)14-23/h5,7-8,10,15-16,23H,1,6,9,11-14H2,2-4H3/t15-,16+/m1/s1
• InChIKey: LJBLRJPNENNDHZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3-allyl-4-methoxybenzoyl)-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6731586
• LogD (pH = 7.4): -0.38493213
• Log P: 1.7109523
• 摩尔折射率: 102.1521 cm^3
• 极化性: 38.94697 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7