3-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 666597
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(NCC1CN(Cc2cc(O)ccc2)CC1)c1cc(N)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C19H23N3O2/c20-17-5-2-4-16(10-17)19(24)21-11-15-7-8-22(13-15)12-14-3-1-6-18(23)9-14/h1-6,9-10,15,23H,7-8,11-13,20H2,(H,21,24)
• InChIKey: DPUVSEJXSBMNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-amino-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.477018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1092305
• LogD (pH = 7.4): 0.64696205
• Log P: 1.4702553
• 摩尔折射率: 96.8963 cm^3
• 极化性: 36.342827 Å^3
• 极化表面积: 78.59 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: 3
• 质子供体: 3
• Log P: 1.01
• LOG S: -1.86
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5