N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 563435
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(CC3CCNCC3)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C19H29N3O2/c1-22-12-17(11-18(22)13-23)21-19(24)16-4-2-3-15(10-16)9-14-5-7-20-8-6-14/h2-4,10,14,17-18,20,23H,5-9,11-13H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: GXSIBXGUTFMYKH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.816757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6665463
• LogD (pH = 7.4): -2.4598925
• Log P: 0.9337072
• 摩尔折射率: 96.6033 cm^3
• 极化性: 37.394825 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.39
• LOG S: -2.8
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5